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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/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-c1258c37/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c1258c37/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.855036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745872 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.331 local terms energy: -118.163820 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 16.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -386.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.630476 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -112.908 Base-Backbone interact. energy: 0.528 local terms energy: -122.531371 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753120 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -128.714 Base-Backbone interact. energy: -1.054 local terms energy: -130.769668 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -376.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.516252 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.331 local terms energy: -118.891672 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 15.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -522.216957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505271 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.338 local terms energy: -138.282434 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -443.360451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.360451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859444 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.235 local terms energy: -125.899636 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -409.110815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.110815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.156320 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -108.364 Base-Backbone interact. energy: -0.139 local terms energy: -121.940817 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -521.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304167 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.537 local terms energy: -146.197588 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -438.882642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.882642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.802048 (E_RNA) where: Base-Base interactions energy: -310.944 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.299 local terms energy: -135.239116 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -466.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.501520 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.235 local terms energy: -127.038670 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314511 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.632 local terms energy: -147.270246 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -471.315403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.315403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.832850 (E_RNA) where: Base-Base interactions energy: -348.906 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.805 local terms energy: -128.121645 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -484.429385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.530854 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -139.791 Base-Backbone interact. energy: 0.574 local terms energy: -136.859989 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.498 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: 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -526.395982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.395982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538387 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.244 local terms energy: -134.495706 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 6.142 (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: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -485.420584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.095460 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.181 local terms energy: -131.379634 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 8.675 (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: 11 Temperature: 1.200000 Total energy: -459.506765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.506765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.813010 (E_RNA) where: Base-Base interactions energy: -344.578 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.230 local terms energy: -117.004808 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 2.306 (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: 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.273747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603425 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.351 local terms energy: -148.965323 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.330 (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: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -479.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326454 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.477 local terms energy: -135.848969 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -504.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.127019 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.042 local terms energy: -150.492608 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 7.188 (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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -496.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.244244 (E_RNA) where: Base-Base interactions energy: -365.408 where: short stacking energy: -133.213 Base-Backbone interact. energy: 5.867 local terms energy: -139.703065 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -454.582214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.582214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.536006 (E_RNA) where: Base-Base interactions energy: -335.933 where: short stacking energy: -122.745 Base-Backbone interact. energy: -1.005 local terms energy: -128.597275 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 10.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -526.617172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.876482 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.513 local terms energy: -138.893403 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -487.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349222 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.645 local terms energy: -133.542649 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -509.724824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887948 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.710 local terms energy: -144.335393 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -499.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185394 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.017 local terms energy: -139.251449 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -420.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.615167 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -119.863 Base-Backbone interact. energy: -1.547 local terms energy: -115.009291 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 14.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -529.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899478 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.677 local terms energy: -142.408990 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912589 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.789 local terms energy: -141.843987 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -494.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.065991 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -144.808 Base-Backbone interact. energy: 1.304 local terms energy: -138.724128 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 8.341 (S_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: 14 Temperature: 1.100000 Total energy: -500.790118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.818755 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.107 local terms energy: -136.504449 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -495.451487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.451487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.734976 (E_RNA) where: Base-Base interactions energy: -351.479 where: short stacking energy: -132.826 Base-Backbone interact. energy: 0.169 local terms energy: -152.425313 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 8.283 (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: 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -402.070806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.070806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.632473 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.005 local terms energy: -102.136934 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -533.657603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674405 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -145.279 Base-Backbone interact. energy: 0.112 local terms energy: -150.200649 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -517.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202509 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.355 local terms energy: -139.793196 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.485106 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -137.565 Base-Backbone interact. energy: -1.158 local terms energy: -133.633495 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -506.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499804 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.102 local terms energy: -139.844593 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 10.646 (S_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: 15 Temperature: 1.100000 Total energy: -491.366322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955220 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -140.400 Base-Backbone interact. energy: 0.410 local terms energy: -131.857710 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 3.589 (S_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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -469.770717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.770717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570547 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.159 local terms energy: -129.905590 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 2.800 (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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -447.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.216255 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -131.579 Base-Backbone interact. energy: 1.014 local terms energy: -126.749150 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 17.688 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -425.664186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.664186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.440953 (E_RNA) where: Base-Base interactions energy: -314.226 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.191 local terms energy: -119.024312 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -519.030229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583329 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.970 local terms energy: -146.897664 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -522.439485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656595 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.096 local terms energy: -146.046381 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 4.217 (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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.382223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699338 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.117 local terms energy: -143.121513 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 9.317 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905563 (E_RNA) where: Base-Base interactions energy: -352.212 where: short stacking energy: -135.072 Base-Backbone interact. energy: 0.763 local terms energy: -135.457329 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -492.239565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.239565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944547 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -135.289 Base-Backbone interact. energy: 0.603 local terms energy: -130.904082 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 2.705 (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: 16 Temperature: 1.200000 Total energy: -467.877949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.069045 (E_RNA) where: Base-Base interactions energy: -356.132 where: short stacking energy: -129.385 Base-Backbone interact. energy: 1.184 local terms energy: -118.121565 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -413.413357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.413357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443881 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -124.030 Base-Backbone interact. energy: -1.480 local terms energy: -113.146180 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 15.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -423.474325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.474325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730776 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.352 local terms energy: -117.506088 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -527.350852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.449742 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.380 local terms energy: -133.660936 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -518.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980898 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.066 local terms energy: -142.864776 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -517.779686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.779686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.734220 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -143.886 Base-Backbone interact. energy: -1.077 local terms energy: -142.109799 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 3.955 (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: 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793941 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -133.126 Base-Backbone interact. energy: 0.085 local terms energy: -151.745804 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -499.217601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.217601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150972 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -140.003 Base-Backbone interact. energy: 0.106 local terms energy: -135.234420 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -480.987947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.987947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985336 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -134.071 Base-Backbone interact. energy: 1.516 local terms energy: -134.299479 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 1.997 (S_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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -417.583345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.583345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598166 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -127.151 Base-Backbone interact. energy: 1.727 local terms energy: -105.821547 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 13.015 (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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -423.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.852564 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.423 local terms energy: -125.617918 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 11.274 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -536.889192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440297 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.876 local terms energy: -144.685130 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.492572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342373 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.104 local terms energy: -146.623579 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 10.850 (S_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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -504.083525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.296618 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.162 local terms energy: -141.586756 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 3.213 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.880615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760207 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.000 local terms energy: -132.834680 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.880 (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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -474.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912194 (E_RNA) where: Base-Base interactions energy: -347.102 where: short stacking energy: -130.898 Base-Backbone interact. energy: 0.009 local terms energy: -135.466692 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -459.557912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.557912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.356700 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.419 local terms energy: -123.422067 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.323320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.323320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130643 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.577 local terms energy: -119.946439 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -414.074366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.987893 (E_RNA) where: Base-Base interactions energy: -313.937 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.385 local terms energy: -117.665741 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 17.914 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -539.698383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214211 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.776 local terms energy: -135.282127 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -526.245733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706487 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.005 local terms energy: -147.953264 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.905175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.905175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064530 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.237 local terms energy: -145.269325 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -498.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546348 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.359 local terms energy: -141.127672 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -476.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704219 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.634 local terms energy: -135.507921 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.817903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.817903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.719623 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -113.976 Base-Backbone interact. energy: 0.984 local terms energy: -129.509435 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -436.098809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.816762 (E_RNA) where: Base-Base interactions energy: -322.855 where: short stacking energy: -123.697 Base-Backbone interact. energy: -1.367 local terms energy: -120.594915 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -410.239253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.239253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163009 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -120.285 Base-Backbone interact. energy: -1.254 local terms energy: -112.883049 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 17.924 (S_DIST_RNA) chem. 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -551.583358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401222 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.390 local terms energy: -154.388212 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -523.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493704 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.083 local terms energy: -143.019157 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 9.635 (S_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: -518.231440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665290 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.995 local terms energy: -143.159505 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -472.682632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438107 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -134.396 Base-Backbone interact. energy: 0.579 local terms energy: -124.975666 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -494.897101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272141 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -143.815 Base-Backbone interact. energy: -1.068 local terms energy: -133.550265 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 7.375 (S_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: 20 Temperature: 1.200000 Total energy: -440.730534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.730534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.238362 (E_RNA) where: Base-Base interactions energy: -317.683 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.196 local terms energy: -128.359002 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -453.423430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.423430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.468524 (E_RNA) where: Base-Base interactions energy: -343.664 where: short stacking energy: -129.370 Base-Backbone interact. energy: 0.933 local terms energy: -116.737409 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -416.121371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.622504 (E_RNA) where: Base-Base interactions energy: -320.909 where: short stacking energy: -126.199 Base-Backbone interact. energy: -1.091 local terms energy: -116.623009 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 22.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -527.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005805 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.118 local terms energy: -143.879468 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -533.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787874 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -143.723 Base-Backbone interact. energy: -1.738 local terms energy: -143.538488 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 2.381 (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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -518.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.405671 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -133.520 Base-Backbone interact. energy: 2.512 local terms energy: -145.123527 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -466.015422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.015422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.229278 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.538 local terms energy: -129.275699 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -516.187394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346899 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.587 local terms energy: -140.609567 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -438.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.541683 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.138 local terms energy: -121.515393 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 7.923 (S_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: 21 Temperature: 1.250000 Total energy: -461.387680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195148 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.011 local terms energy: -119.615852 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -411.162072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.162072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233227 (E_RNA) where: Base-Base interactions energy: -292.855 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.722 local terms energy: -137.655724 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 20.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -530.798633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923215 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.005 local terms energy: -148.539944 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.101441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473088 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -144.042 Base-Backbone interact. energy: -1.236 local terms energy: -135.603345 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -512.970094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.970094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951329 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.105 local terms energy: -140.704196 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -533.133519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.133519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690525 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.651 local terms energy: -150.241610 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 4.557 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -461.798843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.798843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341741 (E_RNA) where: Base-Base interactions energy: -338.847 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.130 local terms energy: -130.654056 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -473.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570989 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.049 local terms energy: -139.593553 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -435.709787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146502 (E_RNA) where: Base-Base interactions energy: -318.549 where: short stacking energy: -127.607 Base-Backbone interact. energy: -1.436 local terms energy: -122.161303 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 6.437 (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: 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: -403.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.936680 (E_RNA) where: Base-Base interactions energy: -306.818 where: short stacking energy: -111.297 Base-Backbone interact. energy: -1.040 local terms energy: -116.078114 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 20.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -530.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535590 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -144.166 Base-Backbone interact. energy: -1.037 local terms energy: -135.879090 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -537.870397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020387 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.014 local terms energy: -148.283405 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 11.150 (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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -530.896657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660841 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.402 local terms energy: -139.659415 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -511.009126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463526 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -138.186 Base-Backbone interact. energy: 0.625 local terms energy: -137.839584 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.454 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -472.357989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.510831 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -130.896 Base-Backbone interact. energy: 1.673 local terms energy: -123.149180 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -449.819672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.598951 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.734 local terms energy: -118.176286 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -428.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.576585 (E_RNA) where: Base-Base interactions energy: -315.915 where: short stacking energy: -126.288 Base-Backbone interact. energy: -1.006 local terms energy: -121.655706 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -412.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962469 (E_RNA) where: Base-Base interactions energy: -322.656 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.456 local terms energy: -110.287797 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 20.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -547.083484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032108 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -149.445 Base-Backbone interact. energy: -1.283 local terms energy: -146.994076 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -538.879484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266626 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.130 local terms energy: -149.718363 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 3.387 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -521.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470305 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -152.837 Base-Backbone interact. energy: 0.435 local terms energy: -138.405760 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 10.205 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -513.646953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744288 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -137.633 Base-Backbone interact. energy: 1.318 local terms energy: -139.485835 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -474.361427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142622 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.310 local terms energy: -124.231671 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -461.796170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731948 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.675 local terms energy: -123.245930 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -422.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.343415 (E_RNA) where: Base-Base interactions energy: -313.674 where: short stacking energy: -121.447 Base-Backbone interact. energy: 1.221 local terms energy: -126.890335 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 16.881 (S_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: 24 Temperature: 1.350000 Total energy: -404.659847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.659847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.974714 (E_RNA) where: Base-Base interactions energy: -288.604 where: short stacking energy: -109.630 Base-Backbone interact. energy: 0.952 local terms energy: -128.323268 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -548.989423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101560 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.260 local terms energy: -144.499722 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -536.285453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.285453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267470 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.973 local terms energy: -144.026980 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 3.982 (S_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: -519.226985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374024 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.162 local terms energy: -146.849068 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.147 (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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -493.469499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268195 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.006 local terms energy: -128.030895 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.865 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581754 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -124.701 Base-Backbone interact. energy: -1.523 local terms energy: -128.470131 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -469.889238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584103 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.899 local terms energy: -123.821715 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -427.980703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.980703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.909660 (E_RNA) where: Base-Base interactions energy: -311.085 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.610 local terms energy: -123.214243 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -413.183980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.183980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444419 (E_RNA) where: Base-Base interactions energy: -311.232 where: short stacking energy: -115.388 Base-Backbone interact. energy: 1.121 local terms energy: -121.332500 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 18.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -402.097975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.097975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.744341 (E_RNA) where: Base-Base interactions energy: -299.549 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.295 local terms energy: -115.899921 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 13.646 (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: 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703802 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.636 local terms energy: -150.756483 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -535.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478088 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.163 local terms energy: -140.206980 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -516.968657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.223493 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -140.670 Base-Backbone interact. energy: 1.077 local terms energy: -138.503259 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 2.255 (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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -511.785692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.293257 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.002 local terms energy: -146.663230 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.316464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265263 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.024 local terms energy: -134.845152 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 6.949 (S_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: 26 Temperature: 1.200000 Total energy: -479.098164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.098164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386826 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.164 local terms energy: -127.668530 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 2.289 (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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -436.739852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.739852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131839 (E_RNA) where: Base-Base interactions energy: -331.248 where: short stacking energy: -126.163 Base-Backbone interact. energy: 1.174 local terms energy: -116.058416 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -404.529859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.529859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.320402 (E_RNA) where: Base-Base interactions energy: -303.948 where: short stacking energy: -114.619 Base-Backbone interact. energy: 0.234 local terms energy: -110.606812 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -416.775333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.775333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936481 (E_RNA) where: Base-Base interactions energy: -318.523 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.994 local terms energy: -115.420098 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 18.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -548.546938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793014 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -147.606 Base-Backbone interact. energy: -1.087 local terms energy: -139.836756 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -536.206485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.485411 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.801 local terms energy: -142.861111 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -521.354460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612737 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.005 local terms energy: -149.438330 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277188 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.582 local terms energy: -129.036475 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 1.186 (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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -511.119099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216514 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -146.858 Base-Backbone interact. energy: 0.998 local terms energy: -138.686138 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -478.078848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388427 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.782 local terms energy: -120.996203 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -446.413977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.413977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.798393 (E_RNA) where: Base-Base interactions energy: -324.823 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.515 local terms energy: -130.460170 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -423.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.080951 (E_RNA) where: Base-Base interactions energy: -323.884 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.378 local terms energy: -110.818944 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -416.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.828978 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -124.173 Base-Backbone interact. energy: -2.032 local terms energy: -101.893459 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -612.211044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.211044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388575 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.239 local terms energy: -167.971221 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -548.374100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.374100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347511 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -145.298 Base-Backbone interact. energy: -1.420 local terms energy: -143.077905 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.973 (S_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: 28 Temperature: 1.000000 Total energy: -532.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842545 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.195 local terms energy: -139.883364 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -540.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452631 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.920 local terms energy: -150.606579 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 7.616 (S_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: 28 Temperature: 1.100000 Total energy: -515.676429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.317815 (E_RNA) where: Base-Base interactions energy: -384.214 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.532 local terms energy: -132.571738 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -502.154903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.154903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750988 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -130.625 Base-Backbone interact. energy: 0.315 local terms energy: -138.842886 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -467.577086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.577086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.211313 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.596 local terms energy: -139.164976 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -443.390733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378086 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -125.021 Base-Backbone interact. energy: 1.024 local terms energy: -124.618364 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -403.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.965046 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.924 local terms energy: -126.483874 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 23.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -418.055081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.055081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.988039 (E_RNA) where: Base-Base interactions energy: -308.939 where: short stacking energy: -123.474 Base-Backbone interact. energy: 1.066 local terms energy: -118.115268 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -610.793990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.793990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378746 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.246 local terms energy: -175.584363 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -537.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847129 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.038 local terms energy: -147.678758 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 10.570 (S_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: 29 Temperature: 1.000000 Total energy: -534.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.529191 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.616 local terms energy: -154.677551 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -538.813104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060244 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.860 local terms energy: -151.605364 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 9.247 (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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -506.536946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.536946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657415 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.208 local terms energy: -134.428760 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -502.862400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.862400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.026513 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.166 local terms energy: -129.639558 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -498.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892318 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.375 local terms energy: -126.040607 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -35.264 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -422.295451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.295451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.544981 (E_RNA) where: Base-Base interactions energy: -324.483 where: short stacking energy: -133.316 Base-Backbone interact. energy: 2.671 local terms energy: -114.732449 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 14.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -398.956610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.956610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813268 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -114.343 Base-Backbone interact. energy: -1.370 local terms energy: -106.521648 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 19.857 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -409.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.574110 (E_RNA) where: Base-Base interactions energy: -312.224 where: short stacking energy: -121.089 Base-Backbone interact. energy: 0.453 local terms energy: -104.803705 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -610.838094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108885 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.001 local terms energy: -170.744754 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -540.657446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089285 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.039 local terms energy: -156.689872 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 11.432 (S_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: 30 Temperature: 1.000000 Total energy: -549.567908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423328 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.161 local terms energy: -150.427537 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.284 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.490196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396860 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.822 local terms energy: -147.461956 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -500.714825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.714825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155238 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -140.166 Base-Backbone interact. energy: -1.201 local terms energy: -139.881447 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -501.448380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177790 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -132.671 Base-Backbone interact. energy: 3.148 local terms energy: -124.067466 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -32.507 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -486.981466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.509552 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.850 local terms energy: -132.176932 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -419.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.172237 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -122.169 Base-Backbone interact. energy: 1.928 local terms energy: -118.484315 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 15.137 (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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -433.959754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.959754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685147 (E_RNA) where: Base-Base interactions energy: -316.870 where: short stacking energy: -117.408 Base-Backbone interact. energy: 1.250 local terms energy: -131.065160 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. 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: -411.210712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.210712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.751805 (E_RNA) where: Base-Base interactions energy: -304.016 where: short stacking energy: -114.240 Base-Backbone interact. energy: -1.948 local terms energy: -120.787442 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -614.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.007415 (E_RNA) where: Base-Base interactions energy: -445.447 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.004 local terms energy: -169.556448 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -553.623828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778996 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.523 local terms energy: -139.055934 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -538.233831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.233831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048983 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.043 local terms energy: -160.787724 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 14.815 (S_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: -528.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466952 (E_RNA) where: Base-Base interactions energy: -390.615 where: short stacking energy: -151.756 Base-Backbone interact. energy: -1.060 local terms energy: -139.792005 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -507.352975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.352975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904611 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -139.454 Base-Backbone interact. energy: -1.091 local terms energy: -131.980920 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -504.067185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.036234 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.082 local terms energy: -136.665781 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -504.590880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.429813 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.464 local terms energy: -132.510290 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -443.000301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.000301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.862898 (E_RNA) where: Base-Base interactions energy: -309.822 where: short stacking energy: -117.647 Base-Backbone interact. energy: 0.699 local terms energy: -136.739533 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.963 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -433.538219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.538219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.723736 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -116.067 Base-Backbone interact. energy: 0.349 local terms energy: -118.285858 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -378.910986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.910986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.443917 (E_RNA) where: Base-Base interactions energy: -291.428 where: short stacking energy: -113.036 Base-Backbone interact. energy: 0.150 local terms energy: -109.165124 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 21.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -611.654406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299590 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.497147 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -50.356 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -556.951397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381595 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.188 local terms energy: -144.476218 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -539.403509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.403509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.986722 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -147.019 Base-Backbone interact. energy: 1.757 local terms energy: -136.890659 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -39.882 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -515.790482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.790482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927531 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.093 local terms energy: -142.558939 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -516.181161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.181161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270198 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -142.098 Base-Backbone interact. energy: 0.704 local terms energy: -141.897901 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -491.799979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135435 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -135.753 Base-Backbone interact. energy: -0.310 local terms energy: -125.099626 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -504.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664055 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -139.788 Base-Backbone interact. energy: 1.325 local terms energy: -125.998359 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -37.651 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -448.874008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114459 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.075 local terms energy: -129.515739 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -412.003738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.003738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.723984 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.695 local terms energy: -120.976033 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 24.720 (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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -420.361583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.361583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.777062 (E_RNA) where: Base-Base interactions energy: -326.524 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.788 local terms energy: -111.465162 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 18.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -613.282005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.282005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429775 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.001 local terms energy: -172.039738 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -550.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209462 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.267 local terms energy: -140.262220 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -42.247 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -541.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909576 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -148.719 Base-Backbone interact. energy: -2.127 local terms energy: -148.313155 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -533.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316098 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.500 local terms energy: -149.243832 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 2.253 (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: 33 Temperature: 1.100000 Total energy: -502.701961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911511 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.613 local terms energy: -146.867109 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -515.616794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991197 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.917 local terms energy: -136.442351 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -471.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635466 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -128.544 Base-Backbone interact. energy: -1.846 local terms energy: -143.907717 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -414.871090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.871090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.462353 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.954 local terms energy: -123.882187 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 18.591 (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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -441.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.230135 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -109.533 Base-Backbone interact. energy: 1.878 local terms energy: -125.049054 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -411.765644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.765644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.289584 (E_RNA) where: Base-Base interactions energy: -306.649 where: short stacking energy: -111.919 Base-Backbone interact. energy: 0.397 local terms energy: -114.037747 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -616.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.181645 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.001 local terms energy: -169.292107 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -555.438696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280101 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.127 local terms energy: -154.426003 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 5.841 (S_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: 34 Temperature: 1.000000 Total energy: -536.530430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361007 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.326 local terms energy: -136.754568 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -531.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310835 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -150.031 Base-Backbone interact. energy: -1.379 local terms energy: -143.321911 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.882450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850734 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.691 local terms energy: -135.763826 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.968 (S_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: 34 Temperature: 1.150000 Total energy: -499.103027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314888 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.453 local terms energy: -141.598045 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 10.212 (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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -480.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634121 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -129.629 Base-Backbone interact. energy: -2.290 local terms energy: -124.981175 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -409.841441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.841441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.358413 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -114.219 Base-Backbone interact. energy: -2.268 local terms energy: -118.385581 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 22.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -434.826986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714042 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -126.267 Base-Backbone interact. energy: 3.332 local terms energy: -120.485580 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -411.003744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120681 (E_RNA) where: Base-Base interactions energy: -292.336 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.886 local terms energy: -131.898275 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 14.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -609.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451537 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.003 local terms energy: -166.907251 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -551.489005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615765 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.310 local terms energy: -141.897760 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -36.289 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -553.814515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999225 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.936 local terms energy: -154.839733 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 3.185 (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: 35 Temperature: 1.050000 Total energy: -527.240996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430095 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -146.671 Base-Backbone interact. energy: -1.413 local terms energy: -134.742459 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -516.438557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.882204 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.363 local terms energy: -135.548551 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -476.638650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.638650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429940 (E_RNA) where: Base-Base interactions energy: -351.693 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.460 local terms energy: -130.276911 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -491.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202162 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.099 local terms energy: -139.045111 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -419.696047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.696047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.294057 (E_RNA) where: Base-Base interactions energy: -320.266 where: short stacking energy: -126.238 Base-Backbone interact. energy: 1.394 local terms energy: -112.421567 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -412.271077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.271077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545878 (E_RNA) where: Base-Base interactions energy: -306.551 where: short stacking energy: -121.993 Base-Backbone interact. energy: 0.729 local terms energy: -126.723816 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 20.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -400.657367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.188423 (E_RNA) where: Base-Base interactions energy: -294.810 where: short stacking energy: -114.434 Base-Backbone interact. energy: 1.069 local terms energy: -122.447494 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 15.531 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.822465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950146 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.000 local terms energy: -166.082180 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -547.651130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039162 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.576 local terms energy: -146.709403 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -38.530 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: 36 Temperature: 1.000000 Total energy: -534.198755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030913 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -157.265 Base-Backbone interact. energy: 2.810 local terms energy: -132.920503 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -541.183197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882361 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.437 local terms energy: -141.943622 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.252 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -526.622400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.622400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561386 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.414 local terms energy: -137.746806 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -501.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235257 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.463 local terms energy: -136.499367 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 4.555 (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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.380319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.380319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467869 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.200 local terms energy: -136.046452 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 5.088 (S_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: 36 Temperature: 1.250000 Total energy: -478.617546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.920735 (E_RNA) where: Base-Base interactions energy: -357.258 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.605 local terms energy: -130.058342 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 9.303 (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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -419.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.546400 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -116.769 Base-Backbone interact. energy: -1.161 local terms energy: -120.847698 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 10.103 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -397.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.574661 (E_RNA) where: Base-Base interactions energy: -296.825 where: short stacking energy: -119.335 Base-Backbone interact. energy: 0.162 local terms energy: -121.910753 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -36.769 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -608.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447886 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.281 local terms energy: -169.042062 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.205 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: 37 Temperature: 0.950000 Total energy: -548.426036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708421 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.082 local terms energy: -142.158504 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -540.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.755258 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.885 local terms energy: -134.676885 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 1.839 (S_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: -527.048090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452866 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -137.592 Base-Backbone interact. energy: 0.350 local terms energy: -146.421147 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -539.205031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006163 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.129 local terms energy: -140.582743 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -42.958 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -492.034185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.919426 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -142.742 Base-Backbone interact. energy: -1.370 local terms energy: -126.758706 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 5.885 (S_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: 37 Temperature: 1.200000 Total energy: -497.793492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.201844 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.381 local terms energy: -125.055311 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -483.660160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702594 (E_RNA) where: Base-Base interactions energy: -364.462 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.081 local terms energy: -127.159678 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -427.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.171019 (E_RNA) where: Base-Base interactions energy: -311.145 where: short stacking energy: -124.070 Base-Backbone interact. energy: -1.450 local terms energy: -131.576307 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 16.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -410.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.375218 (E_RNA) where: Base-Base interactions energy: -298.208 where: short stacking energy: -119.594 Base-Backbone interact. energy: 0.426 local terms energy: -133.593342 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 20.684 (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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -612.750578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086523 (E_RNA) where: Base-Base interactions energy: -448.158 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.006 local terms energy: -164.922448 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -544.218838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415343 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.722 local terms energy: -137.820070 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -541.216614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002467 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.015 local terms energy: -142.390926 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.786 (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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -516.661277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.661277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.491892 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.186 local terms energy: -138.274458 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.993701 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.390 local terms energy: -139.382437 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -486.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925826 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.244 local terms energy: -123.279890 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -495.910549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.910549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.637812 (E_RNA) where: Base-Base interactions energy: -364.841 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.822 local terms energy: -139.975430 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -485.998511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123273 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.341 local terms energy: -123.533930 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 5.125 (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: 38 Temperature: 1.300000 Total energy: -420.644856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.862111 (E_RNA) where: Base-Base interactions energy: -308.648 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.771 local terms energy: -129.442877 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -388.260295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.332139 (E_RNA) where: Base-Base interactions energy: -290.800 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.956 local terms energy: -122.576095 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 26.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -610.255342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577389 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.007 local terms energy: -166.795627 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.692 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -550.777597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130327 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.493 local terms energy: -140.504485 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -551.635115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311853 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -150.282 Base-Backbone interact. energy: -1.081 local terms energy: -138.103975 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -539.356599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.356599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544437 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.507 local terms energy: -148.285276 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.243810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166709 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -134.768 Base-Backbone interact. energy: -1.368 local terms energy: -138.136762 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.923 (S_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: 39 Temperature: 1.150000 Total energy: -508.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.868122 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.099 local terms energy: -133.946371 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 14.279 (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: 39 Temperature: 1.200000 Total energy: -484.112539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420765 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -133.221 Base-Backbone interact. energy: -1.481 local terms energy: -133.985220 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 8.308 (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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.839495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315157 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.132 local terms energy: -117.328306 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 3.476 (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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -417.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.486456 (E_RNA) where: Base-Base interactions energy: -306.000 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.327 local terms energy: -120.158812 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -36.903 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -426.046499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.046499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.293346 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -124.264 Base-Backbone interact. energy: 0.695 local terms energy: -127.770655 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 20.247 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -606.386365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832474 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.003 local terms energy: -165.774726 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -52.595 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -550.405155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994108 (E_RNA) where: Base-Base interactions energy: -403.796 where: short stacking energy: -145.748 Base-Backbone interact. energy: 1.489 local terms energy: -148.687429 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.550 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -541.717479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550617 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.626 local terms energy: -139.623310 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 2.833 (S_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: 40 Temperature: 1.050000 Total energy: -546.653420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.653420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107570 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -147.909 Base-Backbone interact. energy: 0.697 local terms energy: -140.530797 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -42.058 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -528.748940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645632 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.594 local terms energy: -143.583459 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.977 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -520.844348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.844348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.129345 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.812 local terms energy: -141.591055 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 14.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.625666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.625666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107723 (E_RNA) where: Base-Base interactions energy: -354.771 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.042 local terms energy: -127.294545 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 2.482 (S_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: 40 Temperature: 1.250000 Total energy: -464.856060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.856060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.758856 (E_RNA) where: Base-Base interactions energy: -341.504 where: short stacking energy: -124.137 Base-Backbone interact. energy: -1.900 local terms energy: -125.354297 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 3.903 (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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -413.839041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.839041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.807471 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -123.701 Base-Backbone interact. energy: -1.025 local terms energy: -117.891040 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 13.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -396.972755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.972755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.951761 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.258 local terms energy: -116.280338 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 17.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.181070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221757 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.002 local terms energy: -160.743915 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -557.460291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596533 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -148.718 Base-Backbone interact. energy: 0.488 local terms energy: -144.896635 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -547.628461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886251 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.159 local terms energy: -144.434933 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -41.180 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -549.319594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497522 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.084 local terms energy: -155.857368 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.904737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.904737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559437 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -142.691 Base-Backbone interact. energy: 1.185 local terms energy: -137.073339 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -527.349384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832978 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.426 local terms energy: -146.877663 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 14.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -502.081864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.081864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.600250 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.008 local terms energy: -140.409275 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -473.815213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997077 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -127.753 Base-Backbone interact. energy: -1.377 local terms energy: -134.323191 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 5.182 (S_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: 41 Temperature: 1.300000 Total energy: -395.835727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.835727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.438387 (E_RNA) where: Base-Base interactions energy: -289.538 where: short stacking energy: -107.317 Base-Backbone interact. energy: -1.062 local terms energy: -117.838308 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -390.360628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.360628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.459521 (E_RNA) where: Base-Base interactions energy: -315.123 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.229 local terms energy: -98.107280 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 23.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -605.035205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123604 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.001 local terms energy: -159.392763 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.992 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -559.999214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033735 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.464 local terms energy: -153.907275 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 4.035 (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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -555.500310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526420 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -148.950 Base-Backbone interact. energy: 0.052 local terms energy: -143.345152 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -37.566 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -545.797260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953812 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -143.369 Base-Backbone interact. energy: 1.895 local terms energy: -143.955291 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509577 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -150.092 Base-Backbone interact. energy: 4.030 local terms energy: -141.385921 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -511.897012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.607685 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.220 local terms energy: -132.231606 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -499.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556967 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.077 local terms energy: -134.050697 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -479.874643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.874643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130822 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.938 local terms energy: -122.850319 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 12.256 (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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -405.947443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.947443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.124837 (E_RNA) where: Base-Base interactions energy: -312.832 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.308 local terms energy: -107.985095 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 15.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -383.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.914327 (E_RNA) where: Base-Base interactions energy: -287.717 where: short stacking energy: -112.830 Base-Backbone interact. energy: -0.297 local terms energy: -114.900000 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 19.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.718037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.718037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853119 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.009 local terms energy: -164.301867 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.186 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -575.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507488 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.259 local terms energy: -154.380284 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -550.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273359 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.782 local terms energy: -136.985949 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -557.624133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212134 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -156.055 Base-Backbone interact. energy: 2.539 local terms energy: -149.276673 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -540.179597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144358 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.116 local terms energy: -142.398063 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -494.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732064 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.118 local terms energy: -139.090069 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 5.187 (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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -503.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482993 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.075 local terms energy: -128.896165 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -480.933347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.933347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.973342 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -134.030 Base-Backbone interact. energy: 0.994 local terms energy: -129.480656 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 5.040 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -400.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.004590 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.337 local terms energy: -109.224227 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 20.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -423.094551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.094551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290579 (E_RNA) where: Base-Base interactions energy: -315.092 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.315 local terms energy: -120.105331 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -607.571024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781883 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.002 local terms energy: -166.919273 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -568.136840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488359 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.598 local terms energy: -156.454359 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 3.352 (S_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: 44 Temperature: 1.000000 Total energy: -543.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293984 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -155.107 Base-Backbone interact. energy: 2.979 local terms energy: -136.633101 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -556.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945818 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -155.586 Base-Backbone interact. energy: 2.018 local terms energy: -155.054446 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -38.718 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -506.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665902 (E_RNA) where: Base-Base interactions energy: -361.906 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.484 local terms energy: -146.275498 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -544.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174655 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.256 local terms energy: -151.660981 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.121005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221273 (E_RNA) where: Base-Base interactions energy: -366.940 where: short stacking energy: -135.534 Base-Backbone interact. energy: -1.355 local terms energy: -134.926254 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -517.125050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832783 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.025 local terms energy: -150.487285 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -430.620823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768521 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -133.124 Base-Backbone interact. energy: 1.114 local terms energy: -124.666688 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -403.098766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.098766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.219402 (E_RNA) where: Base-Base interactions energy: -302.567 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.172 local terms energy: -119.480106 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 19.121 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -607.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353052 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.001 local terms energy: -155.791990 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -557.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047920 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -158.388 Base-Backbone interact. energy: -1.354 local terms energy: -140.938615 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -567.164698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699547 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.481 local terms energy: -151.833000 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -552.182907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622243 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -151.954 Base-Backbone interact. energy: 0.011 local terms energy: -146.597482 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -516.004179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298539 (E_RNA) where: Base-Base interactions energy: -380.328 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.138 local terms energy: -136.831933 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -554.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869816 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.217 local terms energy: -146.614125 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -477.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442514 (E_RNA) where: Base-Base interactions energy: -353.525 where: short stacking energy: -131.876 Base-Backbone interact. energy: -1.187 local terms energy: -127.729676 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 4.616 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -489.995211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.995211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913126 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -145.608 Base-Backbone interact. energy: 0.091 local terms energy: -122.174752 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 13.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.394201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.394201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221164 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -115.212 Base-Backbone interact. energy: -1.521 local terms energy: -126.336417 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -412.450328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.450328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684102 (E_RNA) where: Base-Base interactions energy: -314.190 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.065 local terms energy: -116.429068 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 18.234 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -607.875164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204370 (E_RNA) where: Base-Base interactions energy: -445.529 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.000 local terms energy: -162.674704 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -558.622197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764113 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -154.090 Base-Backbone interact. energy: 0.829 local terms energy: -149.279657 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -573.315364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464319 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.156 local terms energy: -158.715505 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -566.241391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371063 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -159.030 Base-Backbone interact. energy: 1.280 local terms energy: -154.894679 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -557.158742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.158742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423440 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.081 local terms energy: -140.364174 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -505.300318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.300318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174160 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -135.542 Base-Backbone interact. energy: -1.581 local terms energy: -129.966593 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -496.360999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531413 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.329 local terms energy: -122.488077 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -481.409807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.409807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.658034 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.678 local terms energy: -138.096845 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -437.873112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.873112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.195573 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.102 local terms energy: -127.532468 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -390.698606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.698606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.881727 (E_RNA) where: Base-Base interactions energy: -285.095 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.244 local terms energy: -127.542528 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 22.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.247659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625637 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.007 local terms energy: -158.173477 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -584.790879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191601 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.666 local terms energy: -159.233830 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.686 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -558.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856757 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -145.089 Base-Backbone interact. energy: 0.631 local terms energy: -155.053839 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -43.748 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -559.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948387 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.655 local terms energy: -147.670694 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -554.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.100202 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -160.019 Base-Backbone interact. energy: 1.048 local terms energy: -144.797783 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.201 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -511.786790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.786790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.786789 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.821 local terms energy: -141.009602 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 16.000 (S_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: 47 Temperature: 1.200000 Total energy: -488.977460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296973 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.901 local terms energy: -136.575095 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -458.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.287562 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -125.394 Base-Backbone interact. energy: 5.012 local terms energy: -135.788188 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -451.597570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.597570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239152 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -128.930 Base-Backbone interact. energy: -1.527 local terms energy: -106.017500 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 4.642 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -420.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405321 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.520 local terms energy: -123.889715 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 21.128 (S_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: 48 Temperature: 0.900000 Total energy: -586.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544033 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.552 local terms energy: -163.173821 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -597.462806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696315 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.003 local terms energy: -162.912844 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -576.380649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498304 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.043 local terms energy: -148.107238 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.414 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: 48 Temperature: 1.050000 Total energy: -548.222004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828696 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.807 local terms energy: -147.066099 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -545.627843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983289 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.162 local terms energy: -155.306529 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -41.293 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -530.325410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.325410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765253 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.109 local terms energy: -150.260318 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 12.440 (S_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: 48 Temperature: 1.200000 Total energy: -501.948195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.948195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.670773 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.024 local terms energy: -124.833997 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264804 (E_RNA) where: Base-Base interactions energy: -333.433 where: short stacking energy: -125.801 Base-Backbone interact. energy: 5.763 local terms energy: -134.159540 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -459.308636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035355 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.455 local terms energy: -120.971364 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -425.945958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.945958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.192851 (E_RNA) where: Base-Base interactions energy: -307.938 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.039 local terms energy: -134.215761 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 16.247 (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: 49 Temperature: 0.900000 Total energy: -594.169965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406397 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.813 local terms energy: -159.086835 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.696609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007171 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.002 local terms energy: -166.448515 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -578.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694027 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.025 local terms energy: -157.923223 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.312 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.523747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893276 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -140.925 Base-Backbone interact. energy: 0.339 local terms energy: -153.700720 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -38.113 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -542.194899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.609495 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -150.577 Base-Backbone interact. energy: 0.615 local terms energy: -139.238308 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -43.323 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: 49 Temperature: 1.150000 Total energy: -510.693946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.771875 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.009 local terms energy: -137.746070 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -506.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339106 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.116 local terms energy: -147.201331 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -475.011049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957552 (E_RNA) where: Base-Base interactions energy: -358.948 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.076 local terms energy: -118.933787 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -455.145239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.027823 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -124.448 Base-Backbone interact. energy: -1.113 local terms energy: -115.304481 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -416.936482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.936482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.820867 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -123.469 Base-Backbone interact. energy: -1.425 local terms energy: -110.084614 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 22.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -606.630165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943262 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.003 local terms energy: -163.031317 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.345 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -573.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040232 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.352 local terms energy: -150.132046 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -574.130159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286371 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.109 local terms energy: -142.661013 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -548.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939813 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -151.916 Base-Backbone interact. energy: 0.111 local terms energy: -139.368735 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -549.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018483 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -156.939 Base-Backbone interact. energy: 1.278 local terms energy: -145.510457 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -45.393 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.084009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830311 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.252 local terms energy: -138.699122 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -466.440284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912415 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -130.980 Base-Backbone interact. energy: -1.280 local terms energy: -122.135376 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 6.472 (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: 50 Temperature: 1.250000 Total energy: -497.052831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135512 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.057 local terms energy: -144.791039 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 16.083 (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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -465.642988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.179967 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.318 local terms energy: -125.651232 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -419.113436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.113436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.699366 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -118.051 Base-Backbone interact. energy: 1.579 local terms energy: -120.324603 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 15.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -608.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272277 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.041 local terms energy: -160.213072 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -578.273611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904192 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.527 local terms energy: -157.082141 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -43.014 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -577.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020240 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.112 local terms energy: -151.806427 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -545.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.699708 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -151.657 Base-Backbone interact. energy: -1.343 local terms energy: -138.380981 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -40.812 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -534.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585356 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -156.047 Base-Backbone interact. energy: 1.439 local terms energy: -137.501780 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -40.602 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -508.799519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046199 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.903 local terms energy: -137.839788 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -460.789279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.404032 (E_RNA) where: Base-Base interactions energy: -347.379 where: short stacking energy: -133.016 Base-Backbone interact. energy: -1.728 local terms energy: -119.297003 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 7.615 (S_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: -468.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796610 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.375 local terms energy: -126.576786 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -493.909880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.909880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968998 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.140 local terms energy: -133.553512 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 16.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -427.168441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.123116 (E_RNA) where: Base-Base interactions energy: -322.989 where: short stacking energy: -118.498 Base-Backbone interact. energy: 4.654 local terms energy: -128.788506 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 19.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -590.127016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443375 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -161.023 Base-Backbone interact. energy: 0.993 local terms energy: -160.029625 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -44.675 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.152885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439529 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -149.707625 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.749 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -579.115865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492031 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.015 local terms energy: -153.409067 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -553.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637479 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.640 local terms energy: -140.808947 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -41.921 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -510.871139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210356 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -138.648 Base-Backbone interact. energy: -0.829 local terms energy: -144.892656 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 3.339 (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: 52 Temperature: 1.150000 Total energy: -534.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076401 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.583 local terms energy: -139.191044 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -38.410 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -464.604378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.604378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911174 (E_RNA) where: Base-Base interactions energy: -345.449 where: short stacking energy: -127.015 Base-Backbone interact. energy: -1.620 local terms energy: -124.842550 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -32.050 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -471.989894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.989894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.176084 (E_RNA) where: Base-Base interactions energy: -338.746 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.071 local terms energy: -137.358915 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -436.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.675425 (E_RNA) where: Base-Base interactions energy: -341.050 where: short stacking energy: -131.391 Base-Backbone interact. energy: 3.870 local terms energy: -117.495562 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 17.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -474.813510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.813510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.596769 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.299 local terms energy: -128.481871 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -593.221391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377451 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -166.182 Base-Backbone interact. energy: 0.084 local terms energy: -155.525212 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -45.330 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: 53 Temperature: 0.950000 Total energy: -599.297379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433528 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.003 local terms energy: -166.443801 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -581.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679363 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.002 local terms energy: -149.263285 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.923 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -545.708321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987697 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -147.103 Base-Backbone interact. energy: 0.052 local terms energy: -149.088007 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -519.843962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651903 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -141.805 Base-Backbone interact. energy: 0.502 local terms energy: -133.238666 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -37.613 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.965937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368203 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -150.589 Base-Backbone interact. energy: 1.871 local terms energy: -136.805176 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -457.415373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.415373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.967034 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -131.727 Base-Backbone interact. energy: 4.944 local terms energy: -132.801980 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 13.552 (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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -491.540676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.540676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.336305 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.287 local terms energy: -128.800455 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -36.271 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -429.728641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.728641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.217670 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -113.826 Base-Backbone interact. energy: 0.119 local terms energy: -127.651699 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 12.489 (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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -486.923960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586160 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.120 local terms energy: -118.580938 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.307 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: 54 Temperature: 0.900000 Total energy: -610.409609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738318 (E_RNA) where: Base-Base interactions energy: -449.323 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.415174 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -582.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380876 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -157.651 Base-Backbone interact. energy: 0.407 local terms energy: -155.811699 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -605.049435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426014 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.017 local terms energy: -165.760002 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -553.897054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837337 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.739 local terms energy: -151.919373 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -534.253363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.501255 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -147.038 Base-Backbone interact. energy: -2.542 local terms energy: -143.672823 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -521.608817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.608817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.998791 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.004 local terms energy: -145.116323 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -498.518608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.553545 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -126.916 Base-Backbone interact. energy: -1.054 local terms energy: -132.406618 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -472.738039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.969260 (E_RNA) where: Base-Base interactions energy: -356.175 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.732 local terms energy: -123.062169 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 7.231 (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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -494.156482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525021 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.166 local terms energy: -137.575301 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -385.307659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.197077 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -106.359 Base-Backbone interact. energy: 5.337 local terms energy: -118.956684 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.062488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088828 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.003 local terms energy: -170.603228 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.429 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817883 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.004 local terms energy: -167.560247 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562078 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.263 local terms energy: -163.274441 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -45.648 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -546.432200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145629 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -152.913 Base-Backbone interact. energy: 2.754 local terms energy: -153.038123 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -39.494 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -542.608126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376385 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -145.465 Base-Backbone interact. energy: 1.973 local terms energy: -144.642656 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -515.980469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.626156 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.768 local terms energy: -135.947423 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -510.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.713962 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.442 local terms energy: -134.123493 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -492.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768229 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.095 local terms energy: -134.341783 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 11.234 (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: 55 Temperature: 1.300000 Total energy: -471.698395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.698395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451233 (E_RNA) where: Base-Base interactions energy: -354.180 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.967 local terms energy: -123.303807 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -398.616429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.386453 (E_RNA) where: Base-Base interactions energy: -297.997 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.834 local terms energy: -113.556129 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 13.770 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637599 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.006 local terms energy: -162.896276 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -52.058 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -609.145522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271476 (E_RNA) where: Base-Base interactions energy: -447.495 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.009 local terms energy: -161.767963 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.212 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -582.226200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668158 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.308 local terms energy: -157.785889 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -45.940 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -549.067882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.067882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555775 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.579 local terms energy: -145.048635 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -40.123 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -529.815969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197016 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -142.137 Base-Backbone interact. energy: -1.318 local terms energy: -145.787829 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -541.054677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419616 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -145.527 Base-Backbone interact. energy: 0.054 local terms energy: -143.336985 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -38.928 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.850230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905949 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.054 local terms energy: -132.362540 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 15.056 (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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -491.085378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.085378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.504353 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -139.322 Base-Backbone interact. energy: -0.165 local terms energy: -129.498338 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -38.329 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -438.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932267 (E_RNA) where: Base-Base interactions energy: -326.816 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.993 local terms energy: -122.123714 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 11.346 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -385.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550670 (E_RNA) where: Base-Base interactions energy: -288.139 where: short stacking energy: -111.622 Base-Backbone interact. energy: 2.776 local terms energy: -115.188516 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -611.173706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.173706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248030 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.123 local terms energy: -166.735568 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -604.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809698 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.005 local terms energy: -160.977496 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -581.613944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686210 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -166.155 Base-Backbone interact. energy: -1.008 local terms energy: -144.955036 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -545.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977565 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.210 local terms energy: -141.442890 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.170 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -536.718338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268500 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.112 local terms energy: -146.045688 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.068 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -544.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578572 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -152.135 Base-Backbone interact. energy: 0.073 local terms energy: -146.711614 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.376 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.802303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.330588 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.884 local terms energy: -134.686035 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -454.489999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.489999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.884680 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -127.433 Base-Backbone interact. energy: -1.043 local terms energy: -114.738983 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 3.395 (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: 57 Temperature: 1.300000 Total energy: -502.458593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.036900 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.458 local terms energy: -134.488127 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -378.759452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.418428 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -106.788 Base-Backbone interact. energy: 1.236 local terms energy: -115.570923 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 22.659 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -608.466062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640075 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.002 local terms energy: -166.673238 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.692 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -605.317314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684470 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.003 local terms energy: -164.333635 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -577.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104623 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.271 local terms energy: -153.583825 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -545.045139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281958 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -157.211 Base-Backbone interact. energy: 3.531 local terms energy: -136.418287 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -41.261 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.831008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741470 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -151.093 Base-Backbone interact. energy: 3.182 local terms energy: -157.256523 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.848720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823941 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.506 local terms energy: -146.857467 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -479.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261959 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.267 local terms energy: -129.869689 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -480.044473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188240 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.422 local terms energy: -131.172952 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 11.144 (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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -493.711672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765552 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.307 local terms energy: -134.928695 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -403.100929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.100929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.836491 (E_RNA) where: Base-Base interactions energy: -287.190 where: short stacking energy: -111.024 Base-Backbone interact. energy: 0.839 local terms energy: -133.485007 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.384161 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.420145 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -599.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293005 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -171.819 Base-Backbone interact. energy: 2.427 local terms energy: -161.312586 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.811 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -584.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254190 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.332 local terms energy: -157.308288 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -554.679855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364850 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -156.756 Base-Backbone interact. energy: 0.854 local terms energy: -142.614161 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -42.350 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -537.386565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838615 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -142.915 Base-Backbone interact. energy: -1.107 local terms energy: -142.874260 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -524.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.143753 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -138.633 Base-Backbone interact. energy: -1.013 local terms energy: -141.592882 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -482.140674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801522 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -132.199 Base-Backbone interact. energy: -1.019 local terms energy: -125.937053 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 3.661 (S_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: 59 Temperature: 1.250000 Total energy: -493.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334576 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.665 local terms energy: -131.191803 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 9.713 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -495.981276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.043101 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.047 local terms energy: -129.730338 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -39.734 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -388.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.090560 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.089 local terms energy: -121.695398 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 19.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.400661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.520293 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.046 local terms energy: -161.817177 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -603.533154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790899 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.020 local terms energy: -163.589449 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -574.170488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537144 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.700 local terms energy: -157.459841 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -578.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447933 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.230 local terms energy: -153.842826 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.664589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259323 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -148.452 Base-Backbone interact. energy: -1.979 local terms energy: -146.300286 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -41.574 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -505.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221926 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -143.595 Base-Backbone interact. energy: -1.024 local terms energy: -128.133069 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -513.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934706 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.438 local terms energy: -146.925517 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 12.969 (S_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: 60 Temperature: 1.250000 Total energy: -458.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675122 (E_RNA) where: Base-Base interactions energy: -340.873 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.859 local terms energy: -122.942778 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 6.565 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -476.615725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.278811 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.158 local terms energy: -129.463543 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -394.309148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.734127 (E_RNA) where: Base-Base interactions energy: -292.386 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.201 local terms energy: -120.146993 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 18.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.697872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856929 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.007 local terms energy: -167.211675 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.262 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402009 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.295 local terms energy: -170.106808 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.220 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -566.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878106 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.019 local terms energy: -150.480771 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.890 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -572.606753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819789 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.104 local terms energy: -152.402295 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.835 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.078146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209577 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -145.789 Base-Backbone interact. energy: 0.071 local terms energy: -135.628826 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.173 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -519.604629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602859 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.176 local terms energy: -142.689871 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -503.283546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047560 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.461 local terms energy: -140.780147 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -496.529706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813805 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -139.552 Base-Backbone interact. energy: 4.919 local terms energy: -136.578248 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 4.284 (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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -461.597276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.597276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256462 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.461 local terms energy: -118.221889 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -381.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202564 (E_RNA) where: Base-Base interactions energy: -288.807 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.252 local terms energy: -109.143643 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 16.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -612.024103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.024103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234648 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.051 local terms energy: -168.926173 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -596.666355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875881 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.353120 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.803 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: 62 Temperature: 1.000000 Total energy: -584.561993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006018 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.394 local terms energy: -160.209915 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.011914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384352 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.471 local terms energy: -148.769344 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -549.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808943 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.585 local terms energy: -140.453669 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -530.336161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.336161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427128 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -147.121 Base-Backbone interact. energy: 6.298 local terms energy: -141.222295 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.050 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -507.420589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.362497 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.075 local terms energy: -131.807652 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -500.405343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.405343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.560222 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -146.773 Base-Backbone interact. energy: 0.028 local terms energy: -132.678667 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -463.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192020 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.832 local terms energy: -117.548820 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -386.061818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.061818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332617 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -103.341 Base-Backbone interact. energy: 1.292 local terms energy: -110.332661 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -614.300317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.300317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500828 (E_RNA) where: Base-Base interactions energy: -446.766 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -167.733357 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.417 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.926387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216903 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.002 local terms energy: -161.780815 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -576.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728711 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.194 local terms energy: -156.860907 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -564.219941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901425 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.374 local terms energy: -155.359943 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -41.970 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -541.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417552 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -151.220 Base-Backbone interact. energy: 0.371 local terms energy: -136.877647 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -40.455 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -527.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.790838 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -152.888 Base-Backbone interact. energy: 1.935 local terms energy: -134.467130 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -500.296380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.044466 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.259 local terms energy: -131.298657 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -468.200139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.200139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.562959 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -123.896 Base-Backbone interact. energy: 0.907 local terms energy: -124.633116 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 6.363 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -482.746213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.746213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530108 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.555 local terms energy: -121.839279 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 14.784 (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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -370.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.438769 (E_RNA) where: Base-Base interactions energy: -278.109 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.103 local terms energy: -103.226316 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -603.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328340 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.204263 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.148 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.465299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.465299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810758 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.968619 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.107718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771925 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.145 local terms energy: -151.830793 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -565.369217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055291 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.900 local terms energy: -148.209467 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -551.888576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.888576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597953 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.512 local terms energy: -150.171131 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -517.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360459 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.653 local terms energy: -146.662634 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -479.638737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.638737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583764 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -133.928 Base-Backbone interact. energy: 0.760 local terms energy: -127.075808 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -502.600036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.600036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399107 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -138.483 Base-Backbone interact. energy: 0.573 local terms energy: -133.471547 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -481.033578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034231 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -139.151 Base-Backbone interact. energy: 0.011 local terms energy: -130.521664 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 11.001 (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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -392.534612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.168722 (E_RNA) where: Base-Base interactions energy: -281.596 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.697 local terms energy: -120.875515 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.713838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.713838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.919170 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.004 local terms energy: -175.316890 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -52.348 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -592.099570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310312 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.006 local terms energy: -155.787559 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -562.726225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400494 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.072 local terms energy: -146.589669 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -574.346764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664829 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.081 local terms energy: -155.524468 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.366939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966868 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.081 local terms energy: -148.266740 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -39.575 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -492.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923109 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -135.436 Base-Backbone interact. energy: -1.446 local terms energy: -138.210677 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -511.802757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.675131 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.869 local terms energy: -142.080490 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 1.872 (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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.881014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937563 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.001 local terms energy: -149.185696 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -462.172459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.172459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.932578 (E_RNA) where: Base-Base interactions energy: -339.775 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.306 local terms energy: -128.850850 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -386.957593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327313 (E_RNA) where: Base-Base interactions energy: -282.836 where: short stacking energy: -103.277 Base-Backbone interact. energy: 0.925 local terms energy: -124.416551 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 19.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.174220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.174220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.480550 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.002 local terms energy: -176.525668 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -607.963060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186130 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.002 local terms energy: -164.851721 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.916137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155576 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.580 local terms energy: -160.301989 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -44.092 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -574.215906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650554 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -159.950 Base-Backbone interact. energy: 0.256 local terms energy: -150.127872 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -43.742 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.510324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.754444 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -143.836 Base-Backbone interact. energy: 0.160 local terms energy: -146.903519 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -42.582 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: 66 Temperature: 1.150000 Total energy: -459.348512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026514 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -122.556 Base-Backbone interact. energy: -1.079 local terms energy: -118.141185 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -528.699787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.699787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458813 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -153.494 Base-Backbone interact. energy: 1.006 local terms energy: -137.846577 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -42.873 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -512.622782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.622782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463538 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.071 local terms energy: -147.468865 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.058490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069469 (E_RNA) where: Base-Base interactions energy: -340.135 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.046 local terms energy: -126.887915 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -384.390410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.390410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178621 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -103.314 Base-Backbone interact. energy: 1.985 local terms energy: -119.511399 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 18.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -611.439132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595987 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.003 local terms energy: -163.600704 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.189 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: 67 Temperature: 0.950000 Total energy: -588.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496779 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.013 local terms energy: -161.623426 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342642 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.006 local terms energy: -165.216856 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -556.253651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.253651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622359 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.716 local terms energy: -152.889371 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -547.165300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543846 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.089 local terms energy: -138.408459 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -532.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893730 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.362 local terms energy: -139.183082 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -453.725472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.725472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.036711 (E_RNA) where: Base-Base interactions energy: -341.738 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.952 local terms energy: -121.346815 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -505.894012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.180207 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.002 local terms energy: -139.668524 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 9.286 (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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -480.882114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022677 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.078 local terms energy: -124.576792 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -423.516437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.516437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294833 (E_RNA) where: Base-Base interactions energy: -329.415 where: short stacking energy: -123.135 Base-Backbone interact. energy: 0.796 local terms energy: -105.675956 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -612.184831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.184831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.456302 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.002 local terms energy: -170.952922 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.335965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807326 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.539 local terms energy: -159.016954 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -591.567676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687637 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.576 local terms energy: -161.925847 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.583 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -551.956003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416235 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -144.499 Base-Backbone interact. energy: -1.273 local terms energy: -147.394856 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -534.079753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401281 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -147.001 Base-Backbone interact. energy: 0.843 local terms energy: -134.494511 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.375 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -536.726903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.430800 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -154.147 Base-Backbone interact. energy: 0.571 local terms energy: -144.102025 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -515.989691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.462162 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.045 local terms energy: -136.382870 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -464.317976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.610380 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.829 local terms energy: -126.173727 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -472.616195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.524325 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.269 local terms energy: -121.821103 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -416.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.670260 (E_RNA) where: Base-Base interactions energy: -322.496 where: short stacking energy: -113.418 Base-Backbone interact. energy: 0.771 local terms energy: -106.945578 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.857956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053176 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.007 local terms energy: -165.313178 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.123 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -601.366001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557393 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.169 local terms energy: -162.654733 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.805244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094010 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.526 local terms energy: -154.512319 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.374 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -545.324095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032809 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -154.042 Base-Backbone interact. energy: 2.351 local terms energy: -132.514040 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -538.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608534 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -144.445 Base-Backbone interact. energy: 1.431 local terms energy: -146.671758 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -41.269 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -521.591523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211026 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.046 local terms energy: -143.208425 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -554.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702596 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -155.780 Base-Backbone interact. energy: 0.278 local terms energy: -143.875955 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -42.948 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -485.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474482 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.094 local terms energy: -125.019367 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -453.989540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.989540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492777 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.630 local terms energy: -120.352794 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -435.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510885 (E_RNA) where: Base-Base interactions energy: -329.045 where: short stacking energy: -130.345 Base-Backbone interact. energy: 2.864 local terms energy: -123.329573 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 13.573 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.705877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.892027 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -171.306322 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569399 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -171.829 Base-Backbone interact. energy: 0.845 local terms energy: -164.310776 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -587.380970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674039 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.007 local terms energy: -156.901568 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -546.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.002496 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -153.562 Base-Backbone interact. energy: 2.240 local terms energy: -142.703299 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.206 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -530.318274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895009 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.019 local terms energy: -140.384612 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -531.912547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.912547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145954 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.348 local terms energy: -133.708296 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.691 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -541.230568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348614 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.694 local terms energy: -129.924663 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -39.586 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -483.095639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876868 (E_RNA) where: Base-Base interactions energy: -362.056 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.350 local terms energy: -123.470488 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -453.036286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102302 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -117.492 Base-Backbone interact. energy: 0.595 local terms energy: -125.401681 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 10.066 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -445.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.413500 (E_RNA) where: Base-Base interactions energy: -336.981 where: short stacking energy: -122.989 Base-Backbone interact. energy: -1.222 local terms energy: -111.210261 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. 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: -617.316515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.316515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.570260 (E_RNA) where: Base-Base interactions energy: -450.605 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.000 local terms energy: -166.965280 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -600.386395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702042 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.002 local terms energy: -160.179931 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -590.264597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767103 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.042 local terms energy: -151.342957 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.369 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -544.722089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174742 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -149.894 Base-Backbone interact. energy: -1.183 local terms energy: -145.252378 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -42.913 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.212177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781420 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.010 local terms energy: -149.340959 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214760 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.294 local terms energy: -137.642271 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -529.467722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644848 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -139.545 Base-Backbone interact. energy: 0.566 local terms energy: -144.743925 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -488.145696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.426610 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -135.095 Base-Backbone interact. energy: 0.968 local terms energy: -127.338199 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -470.490633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.490633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066870 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -132.181 Base-Backbone interact. energy: 1.293 local terms energy: -129.402606 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -441.421927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401544 (E_RNA) where: Base-Base interactions energy: -324.625 where: short stacking energy: -120.607 Base-Backbone interact. energy: -0.680 local terms energy: -125.096551 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -612.847716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969917 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.006 local terms energy: -168.551011 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -612.938439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.938439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166074 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.000 local terms energy: -168.396879 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -591.375470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460692 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.000 local terms energy: -155.463794 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.673 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -548.132576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678229 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.610 local terms energy: -144.257962 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -554.018683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961264 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -159.792 Base-Backbone interact. energy: 0.535 local terms energy: -141.431498 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -518.181914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677188 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.004 local terms energy: -142.413234 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -500.338663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592299 (E_RNA) where: Base-Base interactions energy: -360.489 where: short stacking energy: -129.536 Base-Backbone interact. energy: 2.312 local terms energy: -144.414734 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.254 (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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -505.752389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.745326 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -143.103 Base-Backbone interact. energy: 0.759 local terms energy: -126.936320 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -458.998872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.856408 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.973 local terms energy: -114.404642 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -447.289615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601893 (E_RNA) where: Base-Base interactions energy: -332.300 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.713 local terms energy: -129.589465 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 15.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.857618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.174991 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.002 local terms energy: -176.419017 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.711710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852818 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.004 local terms energy: -163.022661 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.193 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -589.496468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833163 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.005 local terms energy: -154.188628 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.384 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -558.413871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044492 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -154.132 Base-Backbone interact. energy: 5.367 local terms energy: -145.327469 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -42.367 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554775 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -152.493 Base-Backbone interact. energy: 3.163 local terms energy: -150.189213 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -521.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246883 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -137.162 Base-Backbone interact. energy: 3.110 local terms energy: -148.298518 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -40.151 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -511.558612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870599 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.101 local terms energy: -132.531353 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 10.312 (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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -507.508003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.032407 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -134.888 Base-Backbone interact. energy: 6.251 local terms energy: -131.910732 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.328 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -471.600381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235306 (E_RNA) where: Base-Base interactions energy: -344.362 where: short stacking energy: -129.530 Base-Backbone interact. energy: -1.437 local terms energy: -127.897663 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -453.383408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.383408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.868411 (E_RNA) where: Base-Base interactions energy: -334.781 where: short stacking energy: -123.114 Base-Backbone interact. energy: 2.880 local terms energy: -130.967402 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 9.485 (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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.435460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551824 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.005 local terms energy: -169.395318 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045245 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.000 local terms energy: -163.943300 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -597.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676890 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.000 local terms energy: -162.011002 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -552.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979644 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -151.580 Base-Backbone interact. energy: 4.917 local terms energy: -147.341659 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.599257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143469 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.641 local terms energy: -130.669678 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -41.181 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -524.575709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.575709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524139 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.032 local terms energy: -148.178409 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -531.982763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613202 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -149.735 Base-Backbone interact. energy: 0.974 local terms energy: -139.864950 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -516.816621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.816621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536279 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.003 local terms energy: -145.560320 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -443.033512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.033512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149908 (E_RNA) where: Base-Base interactions energy: -330.096 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.652 local terms energy: -125.401481 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -440.947519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.451941 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.813 local terms energy: -119.391985 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.388503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.605079 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.002 local terms energy: -160.679214 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -602.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176375 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.018 local terms energy: -161.529304 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -52.069 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -598.477581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732944 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.003 local terms energy: -157.072738 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -550.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645154 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -150.499 Base-Backbone interact. energy: 0.511 local terms energy: -144.732336 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -38.502 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -544.005024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909784 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -157.301 Base-Backbone interact. energy: 1.066 local terms energy: -131.238516 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -528.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417111 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.140 local terms energy: -129.628270 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -511.206376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.206376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.646473 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -136.606 Base-Backbone interact. energy: 0.388 local terms energy: -134.942382 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -454.327338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.327338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058231 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -129.930 Base-Backbone interact. energy: 1.523 local terms energy: -111.494016 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -483.926444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567818 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.028 local terms energy: -112.534077 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -457.702275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.702275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.280397 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.551 local terms energy: -123.891069 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 7.578 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -611.011306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126390 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.002 local terms energy: -165.833624 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -597.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367210 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.598 local terms energy: -166.446949 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.463 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: 76 Temperature: 1.000000 Total energy: -588.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323977 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.580 local terms energy: -160.513067 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.560430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296675 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.448 local terms energy: -145.840223 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -41.656 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -562.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964812 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.567 local terms energy: -146.077568 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -519.107311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693579 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -145.476 Base-Backbone interact. energy: 2.811 local terms energy: -133.603477 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.967 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -507.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843539 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -141.003 Base-Backbone interact. energy: 1.969 local terms energy: -125.494177 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -460.674997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063606 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.022 local terms energy: -121.080623 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 10.389 (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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -450.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.316962 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.999 local terms energy: -109.802944 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -481.335984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551463 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.339 local terms energy: -125.759294 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367246 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.000 local terms energy: -159.709295 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -585.608749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791150 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -156.365148 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -598.710588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014377 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.396367 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.084 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -572.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942586 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -158.321 Base-Backbone interact. energy: 1.229 local terms energy: -150.372947 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.161013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.161013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835581 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -142.136 Base-Backbone interact. energy: 1.052 local terms energy: -155.736234 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.173 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -518.467315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.467315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730911 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -135.148 Base-Backbone interact. energy: 1.823 local terms energy: -142.941204 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.708 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -524.598627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.775596 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -143.691 Base-Backbone interact. energy: 0.239 local terms energy: -126.506015 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -468.698865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417134 (E_RNA) where: Base-Base interactions energy: -360.479 where: short stacking energy: -132.177 Base-Backbone interact. energy: -1.284 local terms energy: -110.654143 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.718 (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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -427.653179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.653179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866144 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.252 local terms energy: -117.222672 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 17.213 (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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -493.797334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665885 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.249 local terms energy: -128.598531 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 6.869 (S_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: 78 Temperature: 0.900000 Total energy: -608.476787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644244 (E_RNA) where: Base-Base interactions energy: -454.668 where: short stacking energy: -177.140 Base-Backbone interact. energy: -0.041 local terms energy: -153.934620 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.973252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233356 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.004914 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.248 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -569.156467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394053 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -156.931 Base-Backbone interact. energy: -1.171 local terms energy: -147.425329 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.078 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: 78 Temperature: 1.050000 Total energy: -589.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445780 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.412424 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.166 (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: 78 Temperature: 1.100000 Total energy: -532.609775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.609775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364007 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -148.753 Base-Backbone interact. energy: 1.549 local terms energy: -143.695558 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -520.873453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.041977 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -142.516 Base-Backbone interact. energy: 1.151 local terms energy: -130.078755 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -41.809 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -490.219716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.063464 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -140.224 Base-Backbone interact. energy: -1.200 local terms energy: -122.332177 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -517.650281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.650281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593647 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -138.660 Base-Backbone interact. energy: 2.179 local terms energy: -137.684417 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -547.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564893 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.193 local terms energy: -139.052820 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -444.271894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.271894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.633092 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -127.286 Base-Backbone interact. energy: 1.293 local terms energy: -112.044163 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -616.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.259207 (E_RNA) where: Base-Base interactions energy: -454.084 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.174034 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -593.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210583 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.002 local terms energy: -152.549615 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.190 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -564.707386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976741 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.014 local terms energy: -148.639550 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -44.384 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -594.103665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155859 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -167.053 Base-Backbone interact. energy: 0.416 local terms energy: -156.699419 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.746656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395410 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.137 local terms energy: -141.344229 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -533.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701125 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -151.282 Base-Backbone interact. energy: 0.215 local terms energy: -128.565683 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -477.713829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.713829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845637 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -140.341 Base-Backbone interact. energy: -1.514 local terms energy: -123.396961 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 7.132 (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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -551.059708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986232 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.059 local terms energy: -146.675415 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -487.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.111606 (E_RNA) where: Base-Base interactions energy: -355.133 where: short stacking energy: -130.811 Base-Backbone interact. energy: -1.055 local terms energy: -131.923459 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -433.061627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047645 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -133.856 Base-Backbone interact. energy: -1.042 local terms energy: -115.500382 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013866 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -169.521792 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.011 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: 80 Temperature: 0.950000 Total energy: -601.418409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622481 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -158.016899 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545222 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.002 local terms energy: -156.436379 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -552.687509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152325 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.508 local terms energy: -141.362756 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -532.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221132 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -147.191 Base-Backbone interact. energy: 3.320 local terms energy: -141.160563 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -523.118127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288490 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.448 local terms energy: -140.273633 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -560.425857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788151 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.060 local terms energy: -146.664088 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -465.014961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115594 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -131.189 Base-Backbone interact. energy: 1.475 local terms energy: -118.088289 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -502.631162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.631162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442300 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -136.942 Base-Backbone interact. energy: 0.672 local terms energy: -128.252540 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -37.211 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -430.058437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.058437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107245 (E_RNA) where: Base-Base interactions energy: -323.727 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.343 local terms energy: -120.036619 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 14.049 (S_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: 81 Temperature: 0.900000 Total energy: -608.481354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537561 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -172.161430 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.597 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: 81 Temperature: 0.950000 Total energy: -594.625678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852189 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.002 local terms energy: -152.983616 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -593.272267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681999 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.002 local terms energy: -154.016855 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.189 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -553.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115597 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -155.886 Base-Backbone interact. energy: 1.506 local terms energy: -153.898615 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -514.240892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419956 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.188 local terms energy: -137.460995 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -584.786617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973567 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -154.119959 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.225 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -520.695856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.695856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160619 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.496 local terms energy: -136.102343 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -41.552 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -497.371060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.750906 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -139.739 Base-Backbone interact. energy: 0.053 local terms energy: -134.260947 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 3.380 (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: 81 Temperature: 1.300000 Total energy: -474.042359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.042359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807993 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -128.723 Base-Backbone interact. energy: 0.275 local terms energy: -125.272053 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -435.878129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.115217 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -127.650 Base-Backbone interact. energy: 1.088 local terms energy: -124.236510 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 16.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.870527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999222 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -151.948246 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -597.062428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596215 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.002 local terms energy: -161.546432 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.442 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -595.178867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367802 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.000 local terms energy: -158.066274 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -548.103456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379171 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -149.865 Base-Backbone interact. energy: 0.323 local terms energy: -138.622747 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.112 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -574.792895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048307 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.047 local terms energy: -153.813517 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.026766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232592 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -149.838 Base-Backbone interact. energy: -1.525 local terms energy: -142.877280 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -40.107 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -515.564895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.564895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.334563 (E_RNA) where: Base-Base interactions energy: -380.407 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.694 local terms energy: -136.233510 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -503.660413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695105 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.254 local terms energy: -132.053658 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -476.989875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.989875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.296686 (E_RNA) where: Base-Base interactions energy: -342.255 where: short stacking energy: -129.507 Base-Backbone interact. energy: -1.930 local terms energy: -141.111716 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 8.307 (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: 82 Temperature: 1.350000 Total energy: -428.844651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.844651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312908 (E_RNA) where: Base-Base interactions energy: -325.951 where: short stacking energy: -123.789 Base-Backbone interact. energy: 5.594 local terms energy: -120.955812 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.959649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148374 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.004 local terms energy: -160.350665 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.127676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270469 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -169.283 Base-Backbone interact. energy: 0.905 local terms energy: -164.076862 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.140 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: 83 Temperature: 1.000000 Total energy: -585.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.874974 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.001 local terms energy: -148.863509 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -591.530938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969472 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.028 local terms energy: -158.259397 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -544.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180000 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -152.504 Base-Backbone interact. energy: 0.225 local terms energy: -151.085366 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.582181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859806 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -151.776 Base-Backbone interact. energy: 1.785 local terms energy: -128.040375 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -507.434997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.434997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.003171 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.987 local terms energy: -137.135195 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 2.568 (S_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: 83 Temperature: 1.250000 Total energy: -513.245585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881595 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.788 local terms energy: -135.935353 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -459.592803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405483 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -122.694 Base-Backbone interact. energy: -1.428 local terms energy: -133.418619 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -452.942204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.942204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.696678 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -128.372 Base-Backbone interact. energy: 0.423 local terms energy: -117.690577 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -609.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246940 (E_RNA) where: Base-Base interactions energy: -448.016 where: short stacking energy: -176.000 Base-Backbone interact. energy: 0.455 local terms energy: -162.685991 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.530975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707745 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.044 local terms energy: -160.329148 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.229 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -603.008449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253460 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.001 local terms energy: -160.715789 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -581.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860128 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.005 local terms energy: -152.758822 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -52.177 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -552.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506499 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.603 local terms energy: -132.559998 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -41.543 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: 84 Temperature: 1.150000 Total energy: -530.793644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423858 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.276 local terms energy: -145.789037 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -496.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732789 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.424 local terms energy: -131.314808 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.811 (S_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: 84 Temperature: 1.250000 Total energy: -493.727837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.019106 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.540 local terms energy: -142.959979 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -455.593951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.593951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677608 (E_RNA) where: Base-Base interactions energy: -337.961 where: short stacking energy: -125.117 Base-Backbone interact. energy: 1.343 local terms energy: -131.060323 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -447.767690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.767690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.958655 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -128.600 Base-Backbone interact. energy: 1.966 local terms energy: -115.100562 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -606.105158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319603 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -163.265122 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.393 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713472 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.024 local terms energy: -159.519998 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.145 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -593.105263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662769 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.003 local terms energy: -155.309899 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -550.207726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321088 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.060 local terms energy: -147.982232 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.213 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -582.238829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732122 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.045 local terms energy: -151.235004 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.796 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -524.157284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816817 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.652 local terms energy: -137.243752 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -503.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766691 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.400 local terms energy: -122.669781 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -494.087896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184166 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -140.472 Base-Backbone interact. energy: -1.994 local terms energy: -125.139072 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 5.096 (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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -459.838025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.415927 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -137.246 Base-Backbone interact. energy: -1.302 local terms energy: -126.878816 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 12.578 (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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -426.911050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.911050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.604158 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -108.382 Base-Backbone interact. energy: -1.596 local terms energy: -127.272243 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.024309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157943 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.042 local terms energy: -165.214497 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -604.203085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500251 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.240 local terms energy: -164.253221 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.417 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -589.021019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226200 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.004 local terms energy: -158.538529 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -554.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502719 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.116 local terms energy: -148.951984 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -598.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240687 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.004 local terms energy: -159.746409 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419658 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.464 local terms energy: -141.511205 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -516.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278434 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.201 local terms energy: -143.686306 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -507.670305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.670305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866805 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -141.890 Base-Backbone interact. energy: 1.102 local terms energy: -140.076826 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -444.254444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.555133 (E_RNA) where: Base-Base interactions energy: -347.008 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.067 local terms energy: -108.480278 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -413.631047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.631047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.210667 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -117.452 Base-Backbone interact. energy: -1.320 local terms energy: -103.286694 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 9.580 (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: 87 Temperature: 0.900000 Total energy: -600.522454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770990 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.131 local terms energy: -166.724305 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803012 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.010 local terms energy: -163.867522 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -594.046610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582335 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.122 local terms energy: -167.171213 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -49.236 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -582.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242058 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.002 local terms energy: -152.395703 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -546.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842022 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -144.594 Base-Backbone interact. energy: 0.270 local terms energy: -146.173080 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -528.797511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333391 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -149.107 Base-Backbone interact. energy: 0.274 local terms energy: -139.017646 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -510.297881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561148 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -135.646 Base-Backbone interact. energy: -1.285 local terms energy: -124.789907 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -37.720 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -516.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060976 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.878 local terms energy: -140.047995 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -460.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.279415 (E_RNA) where: Base-Base interactions energy: -338.395 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.397 local terms energy: -135.488334 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -419.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.359400 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -129.052 Base-Backbone interact. energy: -1.800 local terms energy: -107.020715 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.526660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.778787 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.001 local terms energy: -169.223567 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.679 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -592.601295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868352 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.245 local terms energy: -159.227684 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.515 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: 88 Temperature: 1.000000 Total energy: -595.523483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874522 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.906792 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.297 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: 88 Temperature: 1.050000 Total energy: -583.461900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704586 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.002 local terms energy: -151.811072 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -550.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132681 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -150.913 Base-Backbone interact. energy: 0.583 local terms energy: -147.222168 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -534.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245912 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -141.643 Base-Backbone interact. energy: 2.887 local terms energy: -144.800332 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.947 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -520.813559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667301 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.766 local terms energy: -145.965123 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -497.976953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.976953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628963 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -134.261 Base-Backbone interact. energy: 0.508 local terms energy: -133.219315 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -457.716727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982073 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -129.255 Base-Backbone interact. energy: -1.750 local terms energy: -133.039110 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -438.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.173670 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -126.683 Base-Backbone interact. energy: 1.974 local terms energy: -121.777158 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.843443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.843443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071331 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.004 local terms energy: -157.495632 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -52.076 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -610.165427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204838 (E_RNA) where: Base-Base interactions energy: -452.428 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.011 local terms energy: -158.014230 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.689473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914401 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.043 local terms energy: -154.156359 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.009 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261736 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.533075 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -48.152 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -553.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314593 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -151.560 Base-Backbone interact. energy: 0.436 local terms energy: -142.082651 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -42.945 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935348 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -142.964 Base-Backbone interact. energy: 3.623 local terms energy: -140.148503 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.588 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -513.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394659 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -142.331 Base-Backbone interact. energy: 2.194 local terms energy: -137.883137 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -501.360480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.360480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178146 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.663 local terms energy: -133.749237 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -455.206965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.206965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.440231 (E_RNA) where: Base-Base interactions energy: -349.558 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.392 local terms energy: -117.490332 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -432.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.624754 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.933 local terms energy: -118.423878 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.379092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681112 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.337965 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -595.477355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570093 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.003 local terms energy: -165.544757 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.412 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -593.120278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282165 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.000 local terms energy: -153.730405 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.331 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -579.231622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841828 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.017 local terms energy: -153.055581 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.352 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -546.973619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718929 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.658 local terms energy: -143.394680 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -528.360009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807756 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -142.130 Base-Backbone interact. energy: 0.145 local terms energy: -136.002123 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -499.841752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.894725 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -136.699 Base-Backbone interact. energy: -1.129 local terms energy: -136.948346 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -494.584156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244027 (E_RNA) where: Base-Base interactions energy: -371.684 where: short stacking energy: -138.083 Base-Backbone interact. energy: -1.551 local terms energy: -123.009241 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -445.570041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.667585 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -124.043 Base-Backbone interact. energy: -1.270 local terms energy: -132.047182 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.050840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995137 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.263 local terms energy: -127.865354 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 11.944 (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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679849 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -170.060 Base-Backbone interact. energy: 0.082 local terms energy: -162.707079 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -51.508 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: 91 Temperature: 0.950000 Total energy: -597.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182610 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.277732 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.527 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.974544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286706 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.000 local terms energy: -160.984538 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -52.622 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -552.379140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676523 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.526 local terms energy: -151.249120 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -43.144 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -573.998540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589388 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -147.507710 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -512.288391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399925 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -139.788 Base-Backbone interact. energy: -1.260 local terms energy: -127.168620 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -505.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646352 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.706 local terms energy: -142.211259 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -465.901460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.885916 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -133.146 Base-Backbone interact. energy: -1.748 local terms energy: -122.589903 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -488.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897945 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -137.090 Base-Backbone interact. energy: 0.462 local terms energy: -124.388924 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 2.242 (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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -447.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.241485 (E_RNA) where: Base-Base interactions energy: -332.444 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.699 local terms energy: -129.097937 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 14.442 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -611.212623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526354 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.124 local terms energy: -171.270507 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -52.767 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.943178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073385 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.000 local terms energy: -169.573367 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.843 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.290690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533624 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.001 local terms energy: -159.792197 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.754 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -561.354224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.354224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024191 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -160.423 Base-Backbone interact. energy: 0.493 local terms energy: -138.429986 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.139 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -587.496749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805447 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.005 local terms energy: -151.568416 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -51.708 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: 92 Temperature: 1.150000 Total energy: -529.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.001653 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.130 local terms energy: -133.251792 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -477.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867466 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -124.111 Base-Backbone interact. energy: 3.792 local terms energy: -137.521253 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -493.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.418497 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.042 local terms energy: -131.989200 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -445.717588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.717588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861118 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.264 local terms energy: -131.443009 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 12.144 (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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -479.744133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.744133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.355324 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.545 local terms energy: -130.007556 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 2.611 (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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -617.526727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.526727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.708530 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.005 local terms energy: -171.041779 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.243331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593191 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.576536 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.086 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -604.041764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122901 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.002 local terms energy: -166.576466 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -590.118822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394725 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -166.509336 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.421 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -562.448455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675084 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.182 local terms energy: -140.592477 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -41.521 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -509.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979157 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.553 local terms energy: -139.254223 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.920 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -464.742378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.742378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.924303 (E_RNA) where: Base-Base interactions energy: -342.118 where: short stacking energy: -123.864 Base-Backbone interact. energy: -1.395 local terms energy: -128.411555 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 7.182 (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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -455.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149487 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.576 local terms energy: -133.982514 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 15.693 (S_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: 93 Temperature: 1.300000 Total energy: -474.622523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807610 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -125.906 Base-Backbone interact. energy: 0.637 local terms energy: -126.210702 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 4.185 (S_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: 93 Temperature: 1.350000 Total energy: -479.639987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219164 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.171 local terms energy: -118.605257 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -612.202516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682146 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.003 local terms energy: -173.066359 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.252 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -593.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050358 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.001 local terms energy: -154.681346 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -592.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463735 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.024 local terms energy: -157.435468 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -586.239556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788779 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.004 local terms energy: -159.604046 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -558.532643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813301 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -156.913 Base-Backbone interact. energy: -1.047 local terms energy: -141.110401 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -43.111 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -514.436705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.117042 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -138.973 Base-Backbone interact. energy: 1.373 local terms energy: -134.779902 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.448 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -476.344808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602174 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -128.788 Base-Backbone interact. energy: -1.326 local terms energy: -140.978787 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -473.721884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.721884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829586 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -143.042 Base-Backbone interact. energy: 1.190 local terms energy: -131.068880 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 13.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -484.681616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.681616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.605830 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.354 local terms energy: -138.126705 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -458.863493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.863493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097838 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.112 local terms energy: -120.605584 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067635 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.002 local terms energy: -163.163213 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -592.406331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759018 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.197 local terms energy: -152.467870 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -595.480281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906201 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.001 local terms energy: -153.707766 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.727275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030264 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.048 local terms energy: -157.862259 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.351 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -548.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383953 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.032 local terms energy: -133.601741 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -40.429 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -527.829573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316883 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -139.937 Base-Backbone interact. energy: 4.274 local terms energy: -156.839642 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -486.432011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326513 (E_RNA) where: Base-Base interactions energy: -354.247 where: short stacking energy: -129.629 Base-Backbone interact. energy: -2.134 local terms energy: -139.945729 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -485.566552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406078 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.140 local terms energy: -124.815726 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 12.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -489.954831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915511 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -135.559 Base-Backbone interact. energy: 6.132 local terms energy: -131.750376 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -480.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380351 (E_RNA) where: Base-Base interactions energy: -356.272 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.733 local terms energy: -127.376125 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.479521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880973 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.000 local terms energy: -164.142079 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.448 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.170467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293479 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.001 local terms energy: -155.009078 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.737266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048280 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.002 local terms energy: -162.196249 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -585.509246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645036 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.043 local terms energy: -160.085877 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.712 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -548.525504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012717 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -158.137 Base-Backbone interact. energy: 0.595 local terms energy: -148.245420 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.642 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.949954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901250 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -144.358 Base-Backbone interact. energy: 2.725 local terms energy: -131.451546 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -497.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.218643 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -150.551 Base-Backbone interact. energy: 0.491 local terms energy: -128.743568 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -464.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559061 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -128.775 Base-Backbone interact. energy: -1.248 local terms energy: -121.970806 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -488.620693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883959 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.603 local terms energy: -127.665035 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 5.263 (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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -484.935402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217741 (E_RNA) where: Base-Base interactions energy: -366.709 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.978 local terms energy: -118.531412 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -608.361238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.361238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687960 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.843627 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.538 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -605.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686800 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.005 local terms energy: -167.164467 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -593.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769066 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.002 local terms energy: -160.506339 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.103 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -588.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858840 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.004 local terms energy: -153.628559 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957212 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -157.248 Base-Backbone interact. energy: 0.627 local terms energy: -140.149040 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -532.412093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293659 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -144.996 Base-Backbone interact. energy: 1.814 local terms energy: -139.910512 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -481.052616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.308975 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.438 local terms energy: -137.428891 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 15.256 (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: 97 Temperature: 1.250000 Total energy: -494.319599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.319599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930704 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -136.420 Base-Backbone interact. energy: 0.479 local terms energy: -130.425557 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 4.611 (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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -471.739307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.739307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.916120 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.886 local terms energy: -124.163102 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -481.970460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.769709 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -128.325 Base-Backbone interact. energy: 5.296 local terms energy: -141.129151 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -609.669986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834338 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.002 local terms energy: -165.494698 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -600.436607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652826 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.003 local terms energy: -154.449372 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.984880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192106 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.005 local terms energy: -155.711948 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.507 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -589.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362410 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.822867 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -531.712335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514055 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -144.974 Base-Backbone interact. energy: 1.379 local terms energy: -147.245154 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -39.420 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -562.425758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874955 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.729 local terms energy: -145.731609 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -43.149 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: 98 Temperature: 1.200000 Total energy: -506.201852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631124 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.183 local terms energy: -129.990576 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -475.954753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.874733 (E_RNA) where: Base-Base interactions energy: -354.696 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.209 local terms energy: -133.383144 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -505.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509071 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.975 local terms energy: -128.280564 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -449.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.819327 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -126.830 Base-Backbone interact. energy: 0.547 local terms energy: -119.059653 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.747512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935374 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.002 local terms energy: -165.170214 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.006 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -606.943463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311823 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.000 local terms energy: -164.713564 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -597.123243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248515 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.000 local terms energy: -160.748761 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -590.136932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.281763 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.003 local terms energy: -155.005477 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.931 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.314319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969150 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -158.124 Base-Backbone interact. energy: 0.844 local terms energy: -134.580249 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -550.642693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272956 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -157.077 Base-Backbone interact. energy: 2.646 local terms energy: -148.790560 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -516.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157782 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.123 local terms energy: -137.557897 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -477.332321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.332321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062618 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -142.150 Base-Backbone interact. energy: 5.421 local terms energy: -124.220187 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 13.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.028143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.028143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.457382 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.622 local terms energy: -130.469384 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.429 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -437.156531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.156531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635083 (E_RNA) where: Base-Base interactions energy: -324.145 where: short stacking energy: -120.696 Base-Backbone interact. energy: 5.584 local terms energy: -127.073410 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -605.946118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.082010 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.000 local terms energy: -166.137184 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.965348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203252 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.385657 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.885691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060096 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.023 local terms energy: -164.442899 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578594 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.002 local terms energy: -155.311479 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.926567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415560 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -145.584 Base-Backbone interact. energy: 3.200 local terms energy: -134.768990 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -41.917 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -547.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712962 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.330 local terms energy: -147.180592 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -45.047 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -495.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031480 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.050 local terms energy: -127.345226 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -41.693 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -473.059727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.059727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404672 (E_RNA) where: Base-Base interactions energy: -356.130 where: short stacking energy: -136.191 Base-Backbone interact. energy: 7.035 local terms energy: -137.310114 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 13.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -480.950363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.950363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470967 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.418 local terms energy: -120.838485 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 2.521 (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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -446.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708621 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -122.992 Base-Backbone interact. energy: 0.746 local terms energy: -117.548427 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -604.513256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527686 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.255734 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.538420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726704 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.006 local terms energy: -160.025807 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.625 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154670 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.000 local terms energy: -159.098694 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -551.612791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937934 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -147.838 Base-Backbone interact. energy: 2.989 local terms energy: -155.251512 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -581.581784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875826 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.011 local terms energy: -152.582621 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.689 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: 101 Temperature: 1.150000 Total energy: -516.381232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806035 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.193 local terms energy: -132.980086 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -38.054 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -543.562548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.050604 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.052 local terms energy: -136.658939 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -41.919 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -505.792255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.792255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.042476 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -138.747 Base-Backbone interact. energy: 0.745 local terms energy: -127.478689 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -467.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137808 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -137.147 Base-Backbone interact. energy: 2.076 local terms energy: -126.065636 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 16.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -445.761502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743147 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -120.580 Base-Backbone interact. energy: 0.608 local terms energy: -120.243743 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.980585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125517 (E_RNA) where: Base-Base interactions energy: -453.935 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.135 local terms energy: -159.056335 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.397 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.964719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200143 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.002 local terms energy: -161.398051 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.822321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970704 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.060167 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -544.467705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763320 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -152.237 Base-Backbone interact. energy: 2.594 local terms energy: -147.612313 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.474 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -581.861303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228576 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.005 local terms energy: -155.481906 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -518.453112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.762242 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -140.599 Base-Backbone interact. energy: 2.042 local terms energy: -129.741851 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.288990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804060 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -152.544 Base-Backbone interact. energy: 0.290 local terms energy: -136.772428 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -500.029039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722721 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.148 local terms energy: -132.536731 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -459.808029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.808029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296563 (E_RNA) where: Base-Base interactions energy: -347.892 where: short stacking energy: -130.964 Base-Backbone interact. energy: 0.804 local terms energy: -126.208722 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 13.489 (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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -467.260193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.260193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506426 (E_RNA) where: Base-Base interactions energy: -341.383 where: short stacking energy: -133.687 Base-Backbone interact. energy: -1.283 local terms energy: -131.840836 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.199421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353838 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.002 local terms energy: -165.666372 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -601.251079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547923 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.010 local terms energy: -160.627990 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.736 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -595.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815155 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.825415 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -586.151934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563437 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.003 local terms energy: -162.063404 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -539.229545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.229545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.650858 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -151.288 Base-Backbone interact. energy: 0.766 local terms energy: -138.853124 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -41.376 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -540.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811352 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -148.799 Base-Backbone interact. energy: 1.148 local terms energy: -144.568331 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -41.764 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.808890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172965 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -139.223 Base-Backbone interact. energy: 0.217 local terms energy: -126.422138 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.596 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: 103 Temperature: 1.250000 Total energy: -479.781179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742795 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -141.539 Base-Backbone interact. energy: -1.252 local terms energy: -135.530854 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 10.962 (S_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: 103 Temperature: 1.300000 Total energy: -486.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.271025 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -128.415 Base-Backbone interact. energy: -0.250 local terms energy: -130.918827 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -468.927073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.927073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.529461 (E_RNA) where: Base-Base interactions energy: -339.567 where: short stacking energy: -133.919 Base-Backbone interact. energy: -1.141 local terms energy: -139.820873 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 11.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -599.003566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075679 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.959340 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -607.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.729102 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.000 local terms energy: -161.148983 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -590.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520060 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -149.552779 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -592.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668151 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.000 local terms energy: -158.206371 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -542.098988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181604 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -151.089 Base-Backbone interact. energy: 0.544 local terms energy: -146.275406 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -523.544326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878422 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.395 local terms energy: -131.152440 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -522.435063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.002616 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.756 local terms energy: -130.157956 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.873 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -473.330472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660392 (E_RNA) where: Base-Base interactions energy: -347.978 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.545 local terms energy: -139.137072 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 14.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.490784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.056773 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -138.971 Base-Backbone interact. energy: 0.084 local terms energy: -118.791402 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -455.425783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.425783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.248913 (E_RNA) where: Base-Base interactions energy: -331.064 where: short stacking energy: -120.926 Base-Backbone interact. energy: 1.042 local terms energy: -130.226434 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -601.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020565 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.042 local terms energy: -164.012232 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.652609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745793 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.240 local terms energy: -159.006860 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -598.404822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.404822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510811 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.002 local terms energy: -153.575037 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.723 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -594.479325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819311 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.001 local terms energy: -158.118091 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -549.128930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444027 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -148.443 Base-Backbone interact. energy: 2.146 local terms energy: -146.485038 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -44.592 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -525.999409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797010 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -146.440 Base-Backbone interact. energy: 0.084 local terms energy: -142.038867 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -37.289 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.718223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.718223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114177 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.940 local terms energy: -139.626124 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.808380 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -139.289 Base-Backbone interact. energy: 1.933 local terms energy: -139.787842 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -448.040372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590392 (E_RNA) where: Base-Base interactions energy: -345.487 where: short stacking energy: -130.950 Base-Backbone interact. energy: 0.566 local terms energy: -115.669032 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 12.550 (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: 105 Temperature: 1.350000 Total energy: -458.363730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.363730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.997570 (E_RNA) where: Base-Base interactions energy: -346.930 where: short stacking energy: -131.731 Base-Backbone interact. energy: -1.955 local terms energy: -116.113266 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -36.003 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -612.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418121 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.000 local terms energy: -165.490949 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.877143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.877143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229919 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.007 local terms energy: -158.009955 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -600.326111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639614 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.001 local terms energy: -163.333375 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.358 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.111555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441211 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.405729 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.354 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: 106 Temperature: 1.100000 Total energy: -561.222377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302879 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.130 local terms energy: -152.208414 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -42.753 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: 106 Temperature: 1.150000 Total energy: -545.457663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753049 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -150.552 Base-Backbone interact. energy: 1.190 local terms energy: -142.861084 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.746803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493831 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -144.848 Base-Backbone interact. energy: 1.341 local terms energy: -138.654973 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.317 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -512.708839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778885 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -144.089 Base-Backbone interact. energy: 0.192 local terms energy: -134.357139 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 1.070 (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: 106 Temperature: 1.300000 Total energy: -461.054400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.054400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696782 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.509 local terms energy: -129.171053 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 8.642 (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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -448.674470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.674470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837197 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -125.664 Base-Backbone interact. energy: -1.484 local terms energy: -128.360612 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 13.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.758121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834723 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.308348 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.301 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -601.273605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562416 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.175026 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.386 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -589.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285533 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.001 local terms energy: -156.694391 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.342208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384395 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.003 local terms energy: -157.455765 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.872 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -549.120209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.120209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732450 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.123 local terms energy: -143.767593 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -41.384 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -544.806270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109313 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -153.750 Base-Backbone interact. energy: 3.479 local terms energy: -144.568489 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.219090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.219090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716316 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -137.296 Base-Backbone interact. energy: 2.901 local terms energy: -134.921050 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -517.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918277 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -147.566 Base-Backbone interact. energy: 2.872 local terms energy: -135.118437 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -447.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.459677 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.309 local terms energy: -110.460887 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 10.263 (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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -453.088269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.088269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235385 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -141.154 Base-Backbone interact. energy: 0.026 local terms energy: -111.566678 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277798 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.011 local terms energy: -165.329192 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.323 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625925 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -166.563518 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.224 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: 108 Temperature: 1.000000 Total energy: -599.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486969 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.003 local terms energy: -169.510585 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -580.297882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397148 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.011 local terms energy: -148.527223 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -547.941694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218776 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -151.906 Base-Backbone interact. energy: 0.244 local terms energy: -138.790583 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -44.173 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -519.921498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.921498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621885 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.092 local terms energy: -142.091507 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -39.935 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.068857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083897 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.725 local terms energy: -139.639404 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -38.406 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -494.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000159 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -136.791 Base-Backbone interact. energy: 2.801 local terms energy: -135.399451 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -469.648045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.648045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.425301 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.081 local terms energy: -128.511810 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 14.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -426.870222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.870222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.910763 (E_RNA) where: Base-Base interactions energy: -319.100 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.584 local terms energy: -114.227027 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 7.041 (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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -614.248880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.601246 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.004 local terms energy: -168.966286 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.910 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: 109 Temperature: 0.950000 Total energy: -599.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.021069 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.043 local terms energy: -159.118150 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.277 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.937503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163669 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.005 local terms energy: -173.291675 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -599.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207795 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.036 local terms energy: -158.230506 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -547.094857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780052 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.230 local terms energy: -140.488981 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -534.236099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594964 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -147.191 Base-Backbone interact. energy: 0.095 local terms energy: -143.659047 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.232 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -493.623992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.152133 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -132.687 Base-Backbone interact. energy: 2.458 local terms energy: -128.129159 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -466.406265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666042 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.155 local terms energy: -123.467600 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 17.260 (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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -474.043181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806261 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.056 local terms energy: -123.407104 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -384.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.343389 (E_RNA) where: Base-Base interactions energy: -298.735 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.249 local terms energy: -98.359210 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -604.253989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575883 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.238 local terms energy: -166.091298 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.359050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682238 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.903028 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.848 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.046484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120878 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -164.778328 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -47.180 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: 110 Temperature: 1.050000 Total energy: -601.925197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065632 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.297 local terms energy: -159.194322 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -548.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794700 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -147.141 Base-Backbone interact. energy: -1.151 local terms energy: -144.679197 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -530.220530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.220530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.770308 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -151.523 Base-Backbone interact. energy: 0.680 local terms energy: -137.390110 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -485.473468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202444 (E_RNA) where: Base-Base interactions energy: -358.759 where: short stacking energy: -137.053 Base-Backbone interact. energy: 2.273 local terms energy: -141.716660 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 12.729 (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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -494.339954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063919 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.471 local terms energy: -116.787659 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 2.724 (S_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: 110 Temperature: 1.300000 Total energy: -463.428037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.428037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001245 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.069 local terms energy: -134.894555 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -343.603236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.871996 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.321 local terms energy: -99.445689 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -619.828240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.975304 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -177.887 Base-Backbone interact. energy: -0.001 local terms energy: -170.016955 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -602.302489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.302489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590686 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.250 local terms energy: -159.070418 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -50.323 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: 111 Temperature: 1.000000 Total energy: -597.135053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405339 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.011 local terms energy: -161.364082 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -585.794403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047993 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.176 local terms energy: -151.184529 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -539.191687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326856 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -152.391 Base-Backbone interact. energy: 2.445 local terms energy: -135.006183 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -40.813 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -541.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184676 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.013 local terms energy: -151.254073 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -477.880762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284220 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -142.597 Base-Backbone interact. energy: 1.676 local terms energy: -133.699122 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -494.551954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.133948 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.306 local terms energy: -143.243318 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.614 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.160604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.160604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096972 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.285 local terms energy: -135.883405 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -359.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076703 (E_RNA) where: Base-Base interactions energy: -243.372 where: short stacking energy: -97.670 Base-Backbone interact. energy: -2.314 local terms energy: -127.390561 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.529204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665561 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.019 local terms energy: -157.121182 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -606.359552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482630 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.122 local terms energy: -165.721694 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -589.417119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590599 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.600270 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.173 (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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -588.795763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.974078 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.004 local terms energy: -153.823776 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -565.101018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223703 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.075 local terms energy: -154.805446 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.333117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729724 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -142.569 Base-Backbone interact. energy: 2.335 local terms energy: -151.129688 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -502.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.166055 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.368 local terms energy: -135.877594 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -480.058276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.794437 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -140.305 Base-Backbone interact. energy: -1.199 local terms energy: -134.433727 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -478.198564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.198564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387332 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -129.403 Base-Backbone interact. energy: 1.963 local terms energy: -127.045552 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -417.084316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778504 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -120.361 Base-Backbone interact. energy: -1.346 local terms energy: -112.492397 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -605.152345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303861 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.002 local terms energy: -164.314843 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.152 (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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -608.370240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.804209 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.042 local terms energy: -167.422819 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.409 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -595.884055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361113 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.002 local terms energy: -158.869475 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.288 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -597.069250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209517 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.001 local terms energy: -160.387798 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -558.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935017 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.001 local terms energy: -146.241333 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.628255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100229 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -150.689 Base-Backbone interact. energy: 0.835 local terms energy: -141.002410 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.933 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -509.804961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027034 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.297 local terms energy: -138.893271 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 4.222 (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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -481.174913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.174913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.949123 (E_RNA) where: Base-Base interactions energy: -356.241 where: short stacking energy: -129.809 Base-Backbone interact. energy: -1.245 local terms energy: -124.463303 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -469.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361731 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -138.206 Base-Backbone interact. energy: 0.894 local terms energy: -134.393099 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -427.544873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.544873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.342490 (E_RNA) where: Base-Base interactions energy: -317.829 where: short stacking energy: -117.286 Base-Backbone interact. energy: -0.607 local terms energy: -115.906375 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.296216 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.002 local terms energy: -159.152027 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852418 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.003 local terms energy: -160.486358 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -602.969108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699885 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -176.426 Base-Backbone interact. energy: -0.002 local terms energy: -162.769458 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.291 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -587.119805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615112 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.000 local terms energy: -153.314088 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.040 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -541.107274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.107274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.497435 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -153.323 Base-Backbone interact. energy: 1.165 local terms energy: -144.585432 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -544.858035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180010 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.030 local terms energy: -135.191063 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -511.386463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.386463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894227 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.048 local terms energy: -133.256440 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -490.708415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.897097 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.667 local terms energy: -131.503061 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -436.741695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143906 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -120.931 Base-Backbone interact. energy: -1.677 local terms energy: -123.875495 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 9.402 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -441.931537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.931537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035540 (E_RNA) where: Base-Base interactions energy: -335.544 where: short stacking energy: -133.236 Base-Backbone interact. energy: 0.579 local terms energy: -119.683465 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -610.093157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.222701 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.044 local terms energy: -170.900242 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -50.383 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.139842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241177 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.163 local terms energy: -157.859453 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.816590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110854 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.433013 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -596.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975073 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.122 local terms energy: -155.508201 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.365 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -543.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996831 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -150.111 Base-Backbone interact. energy: 3.948 local terms energy: -142.751611 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.249 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -533.640127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569944 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.046 local terms energy: -132.214193 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -511.585073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710025 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.022 local terms energy: -134.854247 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -448.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223077 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -124.530 Base-Backbone interact. energy: -1.639 local terms energy: -117.056213 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -493.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.065497 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -133.083 Base-Backbone interact. energy: 2.714 local terms energy: -131.241938 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -432.962626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.177318 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -127.569 Base-Backbone interact. energy: 1.237 local terms energy: -111.246836 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.307867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492722 (E_RNA) where: Base-Base interactions energy: -443.284 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.004 local terms energy: -164.204858 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -51.511 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -609.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405505 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.159 local terms energy: -169.859743 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -597.052821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189900 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.243 local terms energy: -164.987404 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -589.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389336 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.007 local terms energy: -160.380186 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -543.139538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107721 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.826 local terms energy: -146.697680 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.968 (S_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: 116 Temperature: 1.150000 Total energy: -546.504612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906625 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.015 local terms energy: -135.257057 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -461.593373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.593373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.181172 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -136.349 Base-Backbone interact. energy: -1.042 local terms energy: -112.959869 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -490.590629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301042 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -136.034 Base-Backbone interact. energy: -1.420 local terms energy: -127.091687 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 2.710 (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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -474.682719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.682719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586444 (E_RNA) where: Base-Base interactions energy: -350.746 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.774 local terms energy: -129.615205 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -442.247195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.247195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.689423 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -127.461 Base-Backbone interact. energy: 0.925 local terms energy: -117.662295 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 13.442 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.989447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124455 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.001 local terms energy: -167.055692 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.250 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: 117 Temperature: 0.950000 Total energy: -599.446646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504036 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.002 local terms energy: -165.566942 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.854 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.241911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502728 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.042 local terms energy: -159.784200 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -52.467 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -604.220484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.470404 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.000 local terms energy: -162.747127 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.382870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.586129 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.661 local terms energy: -145.844000 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 2.203 (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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -559.162172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375875 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -161.252 Base-Backbone interact. energy: 0.121 local terms energy: -139.418598 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.126 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -471.515026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.376166 (E_RNA) where: Base-Base interactions energy: -343.162 where: short stacking energy: -123.127 Base-Backbone interact. energy: -1.540 local terms energy: -134.674489 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 7.861 (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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -514.236032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043206 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -142.213 Base-Backbone interact. energy: 0.464 local terms energy: -136.642788 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -459.745347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.082011 (E_RNA) where: Base-Base interactions energy: -334.452 where: short stacking energy: -121.759 Base-Backbone interact. energy: -0.266 local terms energy: -130.363270 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -421.582565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.342354 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.737 local terms energy: -125.823254 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 6.760 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -617.856594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.856594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.063904 (E_RNA) where: Base-Base interactions energy: -454.363 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.003 local terms energy: -163.734693 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.821630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234956 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -176.461 Base-Backbone interact. energy: -0.036 local terms energy: -162.089476 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.155 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: 118 Temperature: 1.000000 Total energy: -598.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384793 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.003 local terms energy: -156.576506 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.089161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492237 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -166.671 Base-Backbone interact. energy: 0.739 local terms energy: -164.469452 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -567.894475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253661 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.000 local terms energy: -156.111766 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -508.126796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263243 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -142.907 Base-Backbone interact. energy: 1.472 local terms energy: -132.461950 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -502.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213596 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.364 local terms energy: -138.478580 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 3.603 (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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -471.144756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.144756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839570 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -137.197 Base-Backbone interact. energy: 1.423 local terms energy: -121.990495 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -477.800374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.985594 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.651 local terms energy: -125.661680 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -431.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.859907 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.426 local terms energy: -120.656843 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.499546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847623 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.156 local terms energy: -170.538474 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -52.164 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -604.688537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782693 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.002 local terms energy: -164.894722 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -599.359737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496069 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.001 local terms energy: -166.353828 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -585.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815618 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.004 local terms energy: -148.310919 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -568.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451451 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.003 local terms energy: -148.402927 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -44.872 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -524.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771081 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -143.543 Base-Backbone interact. energy: 1.611 local terms energy: -143.974205 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.201 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -518.515190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.515190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.887112 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -147.826 Base-Backbone interact. energy: 1.612 local terms energy: -127.792246 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.755 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -498.188166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506010 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -144.322 Base-Backbone interact. energy: 2.112 local terms energy: -126.738420 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -445.297341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.297341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.898689 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.553 local terms energy: -126.930487 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -425.971210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.971210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.047959 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.157 local terms energy: -114.333777 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 7.077 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.142907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353866 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.000 local terms energy: -161.728588 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.636384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661589 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.478181 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -602.394527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564266 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.365063 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -592.243642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702210 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.033 local terms energy: -161.959038 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -574.689034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349532 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.123 local terms energy: -148.035930 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -528.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358347 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -150.131 Base-Backbone interact. energy: 7.434 local terms energy: -132.353016 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -37.254 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -506.567132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431559 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -140.136 Base-Backbone interact. energy: 1.910 local terms energy: -123.281188 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -528.001146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.001146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431914 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.316 local terms energy: -130.624714 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -36.843 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -445.019317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.634964 (E_RNA) where: Base-Base interactions energy: -334.897 where: short stacking energy: -131.981 Base-Backbone interact. energy: -1.003 local terms energy: -113.734334 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -450.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887020 (E_RNA) where: Base-Base interactions energy: -341.110 where: short stacking energy: -120.360 Base-Backbone interact. energy: 1.623 local terms energy: -125.400361 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.771213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914764 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.000 local terms energy: -164.243855 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.957 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.532569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613780 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -166.332438 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.876 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.050273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706027 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.002 local terms energy: -157.961502 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -589.975491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184248 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.157 local terms energy: -147.645037 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.349 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -584.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208196 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.034 local terms energy: -158.219470 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -511.988525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.988525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055195 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -139.928 Base-Backbone interact. energy: 3.224 local terms energy: -137.762157 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -533.447850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856008 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -140.655 Base-Backbone interact. energy: 3.245 local terms energy: -154.290606 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -513.636063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915408 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -135.990 Base-Backbone interact. energy: 0.070 local terms energy: -129.835417 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -41.216 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -446.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408178 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.767 local terms energy: -104.508805 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -445.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248951 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.095 local terms energy: -126.202590 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.441591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.510960 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.002 local terms energy: -168.962347 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.116 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881485 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.000 local terms energy: -168.581432 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -48.295 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -601.574380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867195 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.000 local terms energy: -164.554046 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -590.972993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.972993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076903 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -158.143755 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -578.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231118 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -145.459957 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.639 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -518.507804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996728 (E_RNA) where: Base-Base interactions energy: -373.064 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.806 local terms energy: -146.127544 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -521.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200832 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -152.974 Base-Backbone interact. energy: 4.139 local terms energy: -132.599818 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -524.983133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370194 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -147.146 Base-Backbone interact. energy: 1.164 local terms energy: -133.822941 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -42.070 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -455.749239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.902979 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -132.570 Base-Backbone interact. energy: 1.589 local terms energy: -124.070168 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 13.154 (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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -457.639278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.950546 (E_RNA) where: Base-Base interactions energy: -347.531 where: short stacking energy: -124.453 Base-Backbone interact. energy: -1.107 local terms energy: -112.312690 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.874348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981741 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.000 local terms energy: -164.271209 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.917 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.265698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.265698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.572680 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.001 local terms energy: -155.437883 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -602.580486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708001 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.003 local terms energy: -155.730155 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.503 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: 123 Temperature: 1.050000 Total energy: -594.737396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912516 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -154.599361 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.471 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -586.847462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293205 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.832996 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.872 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: 123 Temperature: 1.150000 Total energy: -529.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035349 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -142.718 Base-Backbone interact. energy: 1.293 local terms energy: -133.032591 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.468 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -506.434394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105422 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.257 local terms energy: -126.494246 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -472.037076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.373754 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.995 local terms energy: -136.556942 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 12.337 (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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -523.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633934 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -148.497 Base-Backbone interact. energy: 1.450 local terms energy: -132.492994 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.473 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -441.220220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.220220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.607270 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -122.132 Base-Backbone interact. energy: -1.120 local terms energy: -117.511875 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.644554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708234 (E_RNA) where: Base-Base interactions energy: -449.791 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.915754 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.124 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.168172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236118 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.239 local terms energy: -161.784206 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -607.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899599 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.122 local terms energy: -164.311716 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.910380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448308 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.019 local terms energy: -170.003329 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -585.193180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352831 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.005 local terms energy: -149.880608 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.143 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -532.877830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526036 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -138.972 Base-Backbone interact. energy: -1.096 local terms energy: -146.292006 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -521.904214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757985 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -144.578 Base-Backbone interact. energy: 1.808 local terms energy: -138.944891 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -470.068547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.068547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581399 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.309 local terms energy: -132.997008 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 9.513 (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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -501.072000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141720 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -143.077 Base-Backbone interact. energy: 3.967 local terms energy: -116.394762 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -6.370 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -39.462 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -452.636366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.636366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.459299 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -132.602 Base-Backbone interact. energy: -2.655 local terms energy: -112.650669 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 6.823 (S_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: 125 Temperature: 0.900000 Total energy: -611.252463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.493357 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.002 local terms energy: -164.810605 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -604.026701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273893 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -166.952147 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.905 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: 125 Temperature: 1.000000 Total energy: -595.358409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767746 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.165 local terms energy: -164.742419 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -580.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164697 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.011 local terms energy: -154.841895 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.231 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474865 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.002 local terms energy: -159.431683 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.620 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: 125 Temperature: 1.150000 Total energy: -527.575319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.430470 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -149.157 Base-Backbone interact. energy: 3.757 local terms energy: -135.622010 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -514.240891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024391 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -141.809 Base-Backbone interact. energy: 1.498 local terms energy: -132.463139 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -504.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597524 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.299 local terms energy: -128.576314 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 3.512 (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: 125 Temperature: 1.300000 Total energy: -457.903768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.095029 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.809 local terms energy: -122.204353 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 11.191 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -451.752635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.752635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513881 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -124.051 Base-Backbone interact. energy: 3.578 local terms energy: -117.146229 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.817272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.914902 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -174.369 Base-Backbone interact. energy: -0.000 local terms energy: -168.453603 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.804 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.246225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255040 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.001 local terms energy: -158.397787 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.093530 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.261550 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.689 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -596.944683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962208 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.000 local terms energy: -164.815425 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -587.405199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160518 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.002 local terms energy: -157.208464 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -52.168 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -502.135947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.135947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984186 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -132.914 Base-Backbone interact. energy: 3.012 local terms energy: -146.296870 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 4.848 (S_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: 126 Temperature: 1.200000 Total energy: -522.761886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222465 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -144.880 Base-Backbone interact. energy: 1.386 local terms energy: -136.911975 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -509.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289667 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -141.343 Base-Backbone interact. energy: 1.094 local terms energy: -135.976298 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 5.217 (S_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: 126 Temperature: 1.300000 Total energy: -477.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331286 (E_RNA) where: Base-Base interactions energy: -360.672 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.846 local terms energy: -129.813176 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -462.763690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.763690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258549 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.285 local terms energy: -130.912786 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -615.573732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.573732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.670724 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.507102 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289015 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -167.296 Base-Backbone interact. energy: 0.703 local terms energy: -166.932908 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.576 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: 127 Temperature: 1.000000 Total energy: -597.665059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862128 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -173.700 Base-Backbone interact. energy: 1.115 local terms energy: -152.695603 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -598.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710474 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.001 local terms energy: -161.686905 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -584.218320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263171 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.002 local terms energy: -150.873283 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.793 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -541.654461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180782 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -150.784 Base-Backbone interact. energy: 2.021 local terms energy: -143.801129 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -40.588 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -524.492972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.203336 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -147.467 Base-Backbone interact. energy: 0.893 local terms energy: -133.009804 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.086 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -510.585409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.310812 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.123 local terms energy: -130.220688 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 2.725 (S_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: 127 Temperature: 1.300000 Total energy: -469.072792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.220426 (E_RNA) where: Base-Base interactions energy: -344.768 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.238 local terms energy: -133.214141 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -462.559680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.559680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308281 (E_RNA) where: Base-Base interactions energy: -353.832 where: short stacking energy: -127.518 Base-Backbone interact. energy: -1.020 local terms energy: -110.456808 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -618.060598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.461644 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.004 local terms energy: -172.341718 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.459259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637081 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.001 local terms energy: -169.749104 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -605.376882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829537 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.156 local terms energy: -168.496531 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -586.814868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038284 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.003 local terms energy: -154.798938 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -552.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721311 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -149.332 Base-Backbone interact. energy: 1.015 local terms energy: -144.929748 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -589.548964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792095 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.005 local terms energy: -149.311511 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -494.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.976768 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -133.918 Base-Backbone interact. energy: 1.011 local terms energy: -139.456050 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 2.090 (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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -500.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.963269 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -133.947 Base-Backbone interact. energy: 1.197 local terms energy: -137.347598 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -470.271551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.271551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.115350 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -128.006 Base-Backbone interact. energy: -0.763 local terms energy: -132.155423 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -478.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450472 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.267 local terms energy: -134.245550 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 13.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -605.114408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448407 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -169.340202 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -607.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671722 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.001 local terms energy: -164.503149 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -52.203 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598348 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.004 local terms energy: -160.331089 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -48.692 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -586.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613929 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.003 local terms energy: -146.673577 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.988 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -539.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831567 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -146.920 Base-Backbone interact. energy: 0.369 local terms energy: -137.568706 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.929 (S_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: 129 Temperature: 1.150000 Total energy: -578.987322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425018 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.004 local terms energy: -156.347314 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -513.008945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635862 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -142.318 Base-Backbone interact. energy: 0.937 local terms energy: -133.642718 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -497.260358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330068 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -141.535 Base-Backbone interact. energy: 0.075 local terms energy: -121.248424 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.070 (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: 129 Temperature: 1.300000 Total energy: -455.610258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.610258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.785951 (E_RNA) where: Base-Base interactions energy: -345.317 where: short stacking energy: -133.661 Base-Backbone interact. energy: -1.009 local terms energy: -118.459302 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -454.761977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.761977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.306116 (E_RNA) where: Base-Base interactions energy: -341.806 where: short stacking energy: -127.865 Base-Backbone interact. energy: -1.116 local terms energy: -126.383900 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 14.544 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -611.014994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.014994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.341699 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.243 local terms energy: -172.023053 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.048 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -594.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537066 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.000 local terms energy: -161.167252 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.829 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -590.269964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433032 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.002 local terms energy: -168.197232 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.612 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: 130 Temperature: 1.050000 Total energy: -594.724559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970649 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.001 local terms energy: -156.641644 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -580.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336604 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.015 local terms energy: -152.046662 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.834 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -524.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.929313 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.514 local terms energy: -137.052757 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -505.914602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.914602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557303 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.346 local terms energy: -134.857891 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -507.574628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.574628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.173783 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -148.636 Base-Backbone interact. energy: 0.891 local terms energy: -125.716122 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -476.087619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479083 (E_RNA) where: Base-Base interactions energy: -361.300 where: short stacking energy: -133.672 Base-Backbone interact. energy: 0.936 local terms energy: -127.527618 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -472.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650268 (E_RNA) where: Base-Base interactions energy: -364.777 where: short stacking energy: -134.726 Base-Backbone interact. energy: -1.012 local terms energy: -108.861113 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -618.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186223 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.287 local terms energy: -172.437772 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -596.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081726 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.484622 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.029 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.899387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238680 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -151.387708 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -592.654803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937173 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.002 local terms energy: -155.544705 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -580.607736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828021 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -156.295774 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.194 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -516.506992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757712 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -144.486 Base-Backbone interact. energy: 1.259 local terms energy: -132.801943 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -520.047077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.047077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876899 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -147.276 Base-Backbone interact. energy: 0.333 local terms energy: -131.567709 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -519.686280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.686280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.977810 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -143.368 Base-Backbone interact. energy: 1.313 local terms energy: -129.772363 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -37.951 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -472.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.889591 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.774 local terms energy: -133.581878 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -464.473922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.430601 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -130.976 Base-Backbone interact. energy: -1.488 local terms energy: -119.048912 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -607.445360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.545294 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.043 local terms energy: -165.153310 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -602.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131324 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -167.991983 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434329 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -173.987 Base-Backbone interact. energy: 1.666 local terms energy: -156.158196 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.162 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -585.633682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851628 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.000 local terms energy: -159.588457 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -588.840373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274379 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.099799 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.534 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: 132 Temperature: 1.150000 Total energy: -523.211438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152451 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.262 local terms energy: -140.769552 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -522.826699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341257 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.396 local terms energy: -137.317168 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -503.144562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.813707 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.560 local terms energy: -132.651774 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 2.669 (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: 132 Temperature: 1.300000 Total energy: -482.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843846 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -135.039 Base-Backbone interact. energy: -1.047 local terms energy: -131.472402 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 6.445 (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: 132 Temperature: 1.350000 Total energy: -466.898982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.898982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490665 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -130.764 Base-Backbone interact. energy: -1.779 local terms energy: -133.805529 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 13.592 (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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290668 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.005 local terms energy: -167.065055 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.857238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301520 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.119 local terms energy: -159.406281 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.330 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: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -611.833748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.833748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983663 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.001 local terms energy: -164.313468 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.874 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -578.386225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630213 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -150.601796 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -580.857767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014094 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.005 local terms energy: -155.138669 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.328 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -536.972401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.972401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.301917 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.286 local terms energy: -135.524282 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -522.114816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.114816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528464 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.205 local terms energy: -144.391549 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.414 (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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -477.865997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057778 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.883 local terms energy: -142.524554 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -491.157995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.157995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.075766 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.644 local terms energy: -118.419595 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.352 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -469.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302770 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -129.376 Base-Backbone interact. energy: -1.492 local terms energy: -129.538549 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 10.152 (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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -614.249339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.249339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495322 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.043 local terms energy: -167.413162 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -52.233 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -599.656378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918462 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.002 local terms energy: -166.989851 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.607 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -585.492093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565300 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.002 local terms energy: -153.765503 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -594.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940379 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.042 local terms energy: -161.884473 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.159 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -580.065095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223322 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.002 local terms energy: -141.622875 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -520.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.035216 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.382 local terms energy: -138.218433 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -478.625447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804393 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -137.680 Base-Backbone interact. energy: -1.388 local terms energy: -136.455393 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 7.179 (S_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: 134 Temperature: 1.250000 Total energy: -510.502549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.502549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131791 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -142.364 Base-Backbone interact. energy: 1.859 local terms energy: -137.202556 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639198 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.267 local terms energy: -124.657967 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -506.039253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095466 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.561 local terms energy: -123.241556 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586853 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.017 local terms energy: -167.734664 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -613.827625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.209818 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -172.098004 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -52.134 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.323864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605186 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.003 local terms energy: -156.160018 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.281 (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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -585.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796934 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.011 local terms energy: -160.430956 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.180 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: 135 Temperature: 1.100000 Total energy: -574.460671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.691753 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -148.666836 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -528.528712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.528712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723861 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.190 local terms energy: -140.719946 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -486.087511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.441250 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.385 local terms energy: -112.999417 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -479.165598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.417442 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.244 local terms energy: -116.248572 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -499.045739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.084332 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -136.858 Base-Backbone interact. energy: -1.357 local terms energy: -128.386288 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -487.060805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726527 (E_RNA) where: Base-Base interactions energy: -364.953 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.592 local terms energy: -125.182140 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.556348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679465 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.001 local terms energy: -165.899036 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.308 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -609.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673442 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.013 local terms energy: -166.748248 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440106 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.001 local terms energy: -161.459803 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -582.739434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002553 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.001 local terms energy: -150.766764 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -581.366921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895402 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.008 local terms energy: -149.763577 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.159 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -517.740607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.465114 (E_RNA) where: Base-Base interactions energy: -384.398 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.444 local terms energy: -133.622799 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -39.882 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -495.579261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241264 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.730 local terms energy: -133.763907 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 2.662 (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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -481.123102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.123102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515676 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.688 local terms energy: -141.057063 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 13.393 (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: 136 Temperature: 1.300000 Total energy: -490.171755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.171755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616379 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -132.589 Base-Backbone interact. energy: 1.115 local terms energy: -124.799774 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -490.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.361777 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -137.915 Base-Backbone interact. energy: -1.728 local terms energy: -131.325795 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 10.142 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -615.075690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.232847 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -174.826440 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.906507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962818 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.001 local terms energy: -162.251715 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.283 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: 137 Temperature: 1.000000 Total energy: -593.608682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698706 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -163.950909 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -588.326594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563419 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.261572 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.800 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -578.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712136 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.007 local terms energy: -158.353767 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -512.548896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163797 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.506 local terms energy: -146.644282 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -528.048311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511117 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.919 local terms energy: -134.343915 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -485.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764158 (E_RNA) where: Base-Base interactions energy: -363.661 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.481 local terms energy: -124.622046 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -463.316582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.298173 (E_RNA) where: Base-Base interactions energy: -344.561 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.060 local terms energy: -129.863756 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -485.306493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604775 (E_RNA) where: Base-Base interactions energy: -375.036 where: short stacking energy: -139.284 Base-Backbone interact. energy: 2.700 local terms energy: -117.268195 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -614.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943023 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.000 local terms energy: -174.421539 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -608.243329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614371 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.000 local terms energy: -165.945999 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -595.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276068 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -161.404398 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.416 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -583.951554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.138340 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.701 local terms energy: -145.592388 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.735 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -580.597865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784484 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.012 local terms energy: -151.314179 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.333 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.392588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.392588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087724 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.346 local terms energy: -144.965653 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -496.614179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.614179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305228 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -148.433 Base-Backbone interact. energy: 0.817 local terms energy: -118.564923 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -503.256125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840555 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.117 local terms energy: -118.598268 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -506.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684801 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -142.509 Base-Backbone interact. energy: 0.013 local terms energy: -125.643493 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -440.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326224 (E_RNA) where: Base-Base interactions energy: -343.470 where: short stacking energy: -132.049 Base-Backbone interact. energy: 0.484 local terms energy: -107.913509 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -4.272 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -609.819614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.203643 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.005 local terms energy: -173.020664 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.070583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208506 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.000 local terms energy: -157.549738 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -591.847634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181279 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.000 local terms energy: -163.078918 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.892626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098917 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.001 local terms energy: -163.023588 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.111 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.753424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022510 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.011 local terms energy: -149.251815 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.151 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -521.367867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016852 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -143.331 Base-Backbone interact. energy: -1.124 local terms energy: -145.967380 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -515.358946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974783 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -143.117 Base-Backbone interact. energy: 2.372 local terms energy: -133.764248 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -509.360623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.935503 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -143.538 Base-Backbone interact. energy: 2.078 local terms energy: -130.303535 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.219 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -496.713794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.713794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.391778 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.373 local terms energy: -120.432206 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -424.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.917682 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.580 local terms energy: -94.366384 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -606.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940434 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.000 local terms energy: -172.422728 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -50.622 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: 140 Temperature: 0.950000 Total energy: -599.689685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273488 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.418 local terms energy: -156.707322 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.755 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.634817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916023 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.000 local terms energy: -161.653461 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -592.700517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937472 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -158.494909 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.394445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114552 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.767538 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.395 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -518.357926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780850 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.462 local terms energy: -126.886401 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.159 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: 140 Temperature: 1.200000 Total energy: -528.202744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174335 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.686 local terms energy: -133.822928 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -527.558029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743603 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -145.667 Base-Backbone interact. energy: 0.230 local terms energy: -128.412817 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -514.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.724017 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -139.397 Base-Backbone interact. energy: -1.509 local terms energy: -133.976565 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -430.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388349 (E_RNA) where: Base-Base interactions energy: -326.631 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.266 local terms energy: -111.852644 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -615.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882620 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.238 local terms energy: -172.747565 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.955697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198770 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.022 local terms energy: -171.489750 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.484410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877450 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.018044 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.339 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -602.194994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729480 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.157 local terms energy: -161.360618 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -577.765479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850885 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.004 local terms energy: -155.115140 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -516.527049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518964 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -143.855 Base-Backbone interact. energy: 3.275 local terms energy: -133.287223 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.992 (S_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: 141 Temperature: 1.200000 Total energy: -506.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621679 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -145.511 Base-Backbone interact. energy: -1.101 local terms energy: -132.134175 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -518.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500541 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.500 local terms energy: -136.846140 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -503.294650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738273 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.721 local terms energy: -128.651073 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -442.002137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.002137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576849 (E_RNA) where: Base-Base interactions energy: -336.470 where: short stacking energy: -131.535 Base-Backbone interact. energy: 0.522 local terms energy: -113.628908 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 7.575 (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: 142 Temperature: 0.900000 Total energy: -610.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451511 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.000 local terms energy: -165.797637 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.660310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359139 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.002 local terms energy: -161.892704 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.901 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -602.785260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174751 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.007 local terms energy: -159.875622 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -53.259 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.321299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574289 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.004 local terms energy: -152.358696 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -52.075 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: 142 Temperature: 1.100000 Total energy: -585.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680772 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.078 local terms energy: -149.480632 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.553 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -525.452537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442845 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.950 local terms energy: -131.206743 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -525.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006591 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -149.726 Base-Backbone interact. energy: 0.941 local terms energy: -138.939907 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -492.366226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.366226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881382 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.619 local terms energy: -136.793083 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 6.515 (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: 142 Temperature: 1.300000 Total energy: -462.244723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.244723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524250 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -136.437 Base-Backbone interact. energy: 1.156 local terms energy: -118.924179 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 12.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -477.357098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.357098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.266327 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.539 local terms energy: -121.456120 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.054064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666428 (E_RNA) where: Base-Base interactions energy: -448.550 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.115911 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -53.023 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -604.515210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816946 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.000 local terms energy: -158.973736 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.714 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.023643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.131018 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -165.289669 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.524399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839853 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.004 local terms energy: -156.102989 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -589.451103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832697 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.000 local terms energy: -158.409853 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -525.592084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.905395 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -146.102 Base-Backbone interact. energy: 2.233 local terms energy: -136.438160 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -523.464483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262644 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -145.290 Base-Backbone interact. energy: 0.143 local terms energy: -131.873457 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -38.045 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -490.782474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395991 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.075 local terms energy: -140.537787 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -475.084589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022155 (E_RNA) where: Base-Base interactions energy: -350.505 where: short stacking energy: -135.838 Base-Backbone interact. energy: -1.172 local terms energy: -133.910456 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -494.964877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.964877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047839 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.886 local terms energy: -130.640457 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.707612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812766 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.007 local terms energy: -162.056822 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.383 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: 144 Temperature: 0.950000 Total energy: -608.480187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603888 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.218 local terms energy: -168.170501 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.695 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: 144 Temperature: 1.000000 Total energy: -599.376721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530463 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.955545 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -581.420612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613235 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -146.047903 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -540.925769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.441823 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -153.046 Base-Backbone interact. energy: 0.307 local terms energy: -140.974353 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.319 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -583.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488310 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -156.231260 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.398 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -470.305708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.305708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285936 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.397 local terms energy: -127.071611 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 5.980 (S_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: 144 Temperature: 1.250000 Total energy: -495.724650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.885904 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -130.632 Base-Backbone interact. energy: 0.850 local terms energy: -138.529606 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 6.161 (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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -491.068550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.068550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.779179 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -128.982 Base-Backbone interact. energy: 0.593 local terms energy: -142.683825 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -438.878150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.878150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.941195 (E_RNA) where: Base-Base interactions energy: -324.513 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.997 local terms energy: -128.303652 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 14.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -606.959422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215385 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.000 local terms energy: -171.313854 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.316 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.286092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773398 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.003 local terms energy: -156.362573 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.306402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584441 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.001 local terms energy: -152.963536 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -558.061424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247932 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -149.022 Base-Backbone interact. energy: -1.345 local terms energy: -151.862346 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -39.627 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: 145 Temperature: 1.100000 Total energy: -576.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976293 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.173 local terms energy: -153.149740 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -581.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701933 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.125573 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -496.139986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622062 (E_RNA) where: Base-Base interactions energy: -365.347 where: short stacking energy: -135.852 Base-Backbone interact. energy: 0.137 local terms energy: -143.412141 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 12.482 (S_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: -518.751313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.543149 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -144.602 Base-Backbone interact. energy: 2.819 local terms energy: -146.764840 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -501.815223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437664 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.214 local terms energy: -130.825712 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -417.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487782 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.378 local terms energy: -121.871960 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 12.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -608.773132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903972 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.001 local terms energy: -160.569905 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565486 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.003 local terms energy: -167.968343 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.096121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271653 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.000 local terms energy: -160.820110 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.439 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: 146 Temperature: 1.050000 Total energy: -558.248203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829276 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -151.340 Base-Backbone interact. energy: -1.246 local terms energy: -147.000571 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -578.568770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116104 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.001 local terms energy: -157.065418 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -571.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940702 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.240 local terms energy: -152.522308 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -46.585 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -521.787312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.787312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068081 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -140.697 Base-Backbone interact. energy: 0.501 local terms energy: -146.205146 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -487.389441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.389441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857923 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.658 local terms energy: -120.843060 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 4.468 (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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -513.734963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186511 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.823 local terms energy: -134.982933 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.176 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -457.954329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.336797 (E_RNA) where: Base-Base interactions energy: -350.371 where: short stacking energy: -133.198 Base-Backbone interact. energy: 0.864 local terms energy: -125.621306 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.262228 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.291 local terms energy: -160.283869 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -613.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.949142 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -177.331 Base-Backbone interact. energy: -0.001 local terms energy: -166.021115 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.328544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455868 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.763996 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -48.716 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.510594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605154 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.011 local terms energy: -159.080849 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -542.456462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785813 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -146.439 Base-Backbone interact. energy: -1.125 local terms energy: -142.905502 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -38.967 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -569.826576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898948 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.009 local terms energy: -143.827878 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.795 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -524.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519276 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.239 local terms energy: -135.764580 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -500.518514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.518514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548351 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -138.568 Base-Backbone interact. energy: 2.894 local terms energy: -130.876733 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -470.843607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503876 (E_RNA) where: Base-Base interactions energy: -346.408 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.840 local terms energy: -127.256186 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -453.889735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.889735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.064273 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.208 local terms energy: -121.495881 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.086654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235393 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.589 local terms energy: -168.816662 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -597.397686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668849 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.002 local terms energy: -157.679515 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.341867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493169 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.000 local terms energy: -147.675473 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617016 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.000 local terms energy: -164.103122 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -573.283873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525130 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -135.659066 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -530.042810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848796 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -148.568 Base-Backbone interact. energy: 1.755 local terms energy: -131.912540 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.290 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -521.931914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.931914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696188 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.402 local terms energy: -139.445153 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -523.886534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401757 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.695 local terms energy: -134.884688 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -41.778 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: 148 Temperature: 1.300000 Total energy: -467.438599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.438599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610087 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -139.074 Base-Backbone interact. energy: -1.456 local terms energy: -119.615722 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -447.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.818757 (E_RNA) where: Base-Base interactions energy: -337.250 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.352 local terms energy: -125.216527 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.714131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848856 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.002 local terms energy: -165.386399 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -597.757273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117382 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.000 local terms energy: -162.587573 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.817 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -594.125487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231326 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.008 local terms energy: -165.182621 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -49.399 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.250324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835358 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -152.630401 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495675 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -147.137964 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -528.504176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856503 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -144.173 Base-Backbone interact. energy: -0.485 local terms energy: -121.632917 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -33.716 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -527.231774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836553 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.294 local terms energy: -142.039738 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 3.605 (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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -452.210161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.766723 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -124.513 Base-Backbone interact. energy: -1.217 local terms energy: -125.620362 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 12.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -504.546119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903648 (E_RNA) where: Base-Base interactions energy: -374.138 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.034 local terms energy: -131.731811 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -441.794871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.794871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276145 (E_RNA) where: Base-Base interactions energy: -339.062 where: short stacking energy: -119.965 Base-Backbone interact. energy: -1.326 local terms energy: -103.888017 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 2.481 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.326608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610119 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.280 local terms energy: -166.404298 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.282102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457829 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.002 local terms energy: -156.508167 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460602 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.004 local terms energy: -155.028637 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.303410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681035 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.001 local terms energy: -156.541754 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -590.990500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209434 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.170 local terms energy: -162.193887 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.568 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -525.250351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183513 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.100 local terms energy: -133.244713 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -474.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630699 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -140.539 Base-Backbone interact. energy: 0.909 local terms energy: -131.141460 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -514.779255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.779255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990617 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -153.517 Base-Backbone interact. energy: 2.034 local terms energy: -134.905387 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -455.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.273504 (E_RNA) where: Base-Base interactions energy: -333.715 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.114 local terms energy: -126.444417 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 5.017 (S_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: 150 Temperature: 1.350000 Total energy: -499.893787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531143 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.847 local terms energy: -127.872686 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -617.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664501 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -175.183 Base-Backbone interact. energy: -0.003 local terms energy: -171.100456 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -600.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320319 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.002 local terms energy: -163.511240 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -597.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305977 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.127 local terms energy: -161.971807 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -597.133576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326604 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.004 local terms energy: -161.081155 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -592.108984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500460 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.000 local terms energy: -159.460141 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -529.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797620 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -147.324 Base-Backbone interact. energy: 0.670 local terms energy: -134.529207 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -476.087696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038605 (E_RNA) where: Base-Base interactions energy: -368.372 where: short stacking energy: -140.988 Base-Backbone interact. energy: -1.491 local terms energy: -118.240909 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 11.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -508.590813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735807 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -140.600 Base-Backbone interact. energy: 3.950 local terms energy: -127.517279 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -493.725325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268393 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.657 local terms energy: -134.575984 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -500.049670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950902 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.614 local terms energy: -121.626683 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496814 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.545629 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.431659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634022 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.281 local terms energy: -159.483356 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.163 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.397618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655407 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.156 local terms energy: -157.208988 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.674 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -593.215200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825776 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.000 local terms energy: -163.114960 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883990 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.125 local terms energy: -153.385921 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.458 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: 152 Temperature: 1.150000 Total energy: -541.990327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086918 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -151.039 Base-Backbone interact. energy: 1.061 local terms energy: -148.653462 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -523.155247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.155247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934461 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -144.632 Base-Backbone interact. energy: -1.001 local terms energy: -142.134157 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -480.959829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.773432 (E_RNA) where: Base-Base interactions energy: -356.409 where: short stacking energy: -142.461 Base-Backbone interact. energy: 0.407 local terms energy: -138.771604 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -517.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.603391 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.808 local terms energy: -130.508052 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -515.164546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.737627 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -145.729 Base-Backbone interact. energy: -1.161 local terms energy: -125.704878 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -38.634 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -619.795615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044632 (E_RNA) where: Base-Base interactions energy: -445.304 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -174.739158 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.000018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224895 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.006 local terms energy: -166.506417 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -595.572738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709603 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.677856 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -582.257476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598973 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -143.739196 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.917 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -582.051389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230975 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.425 local terms energy: -150.677752 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -50.244 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: 153 Temperature: 1.150000 Total energy: -536.157263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579508 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -150.821 Base-Backbone interact. energy: 1.936 local terms energy: -136.791940 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -525.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579638 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.322 local terms energy: -140.812354 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 1.505 (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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -549.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132052 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.215 local terms energy: -140.259285 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -43.600 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -463.977084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918101 (E_RNA) where: Base-Base interactions energy: -352.767 where: short stacking energy: -134.118 Base-Backbone interact. energy: 5.251 local terms energy: -128.401678 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 11.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -485.748455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207661 (E_RNA) where: Base-Base interactions energy: -357.552 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.601 local terms energy: -129.054460 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.646981 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.001 local terms energy: -169.379415 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -597.781405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924981 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.003 local terms energy: -169.133114 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.409170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559530 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.002 local terms energy: -163.441070 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.524 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: 154 Temperature: 1.050000 Total energy: -587.932433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034019 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.042 local terms energy: -152.233894 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -594.836089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111086 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.003 local terms energy: -163.231420 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -532.898015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237458 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.047 local terms energy: -138.898069 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -40.957 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -561.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343766 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.017 local terms energy: -143.836177 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -44.510 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: 154 Temperature: 1.250000 Total energy: -507.247297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496813 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -140.760 Base-Backbone interact. energy: 3.258 local terms energy: -129.871007 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -508.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212659 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -139.631 Base-Backbone interact. energy: -1.815 local terms energy: -131.117786 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -470.382700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.382700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372993 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -141.999 Base-Backbone interact. energy: 0.964 local terms energy: -125.795671 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.809289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279502 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.313841 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.891085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178126 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.008 local terms energy: -163.077318 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -591.474876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617122 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.002 local terms energy: -163.231810 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.659 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -597.493413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663242 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.000 local terms energy: -155.491731 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -587.754781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074712 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.292 local terms energy: -152.914655 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -560.968550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310303 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.394 local terms energy: -141.092502 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -517.093700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894637 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -143.143 Base-Backbone interact. energy: 3.554 local terms energy: -133.162600 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.325 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -515.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.447551 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -139.206 Base-Backbone interact. energy: 0.871 local terms energy: -132.894938 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -511.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029852 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.155 local terms energy: -128.189563 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -447.657805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.657805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.735091 (E_RNA) where: Base-Base interactions energy: -351.232 where: short stacking energy: -131.968 Base-Backbone interact. energy: 1.716 local terms energy: -111.218837 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.853 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: 156 Temperature: 0.900000 Total energy: -607.393550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.531943 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.279814 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617321 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.002 local terms energy: -154.151169 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.834 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -598.340431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488522 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.760894 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.680 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912094 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.508953 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -579.277949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441135 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.042 local terms energy: -149.701570 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -567.896643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345368 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.578 local terms energy: -148.315726 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -45.467 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -521.066696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035027 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -140.195 Base-Backbone interact. energy: 0.660 local terms energy: -141.912254 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -510.435399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.435399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038929 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -149.548 Base-Backbone interact. energy: 1.203 local terms energy: -138.000019 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.604 (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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -498.647292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.610259 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -140.904 Base-Backbone interact. energy: 0.019 local terms energy: -128.739418 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -451.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.763045 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -123.738 Base-Backbone interact. energy: 3.828 local terms energy: -129.742125 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.935307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.957110 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -162.686905 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.141767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395822 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.280 local terms energy: -164.228725 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.536 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -590.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083873 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.002 local terms energy: -160.318050 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -593.413117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646702 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.002 local terms energy: -170.117888 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -576.463241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707001 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.165 local terms energy: -146.398743 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -563.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595609 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.002 local terms energy: -150.174696 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.008 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -530.629194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392412 (E_RNA) where: Base-Base interactions energy: -401.146 where: short stacking energy: -151.963 Base-Backbone interact. energy: 1.973 local terms energy: -132.219352 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -499.033882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071552 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -140.507 Base-Backbone interact. energy: 5.275 local terms energy: -119.668568 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382530 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -130.634 Base-Backbone interact. energy: -1.303 local terms energy: -131.429829 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 4.207 (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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -461.046736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.337852 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.817 local terms energy: -119.274822 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 13.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -614.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201762 (E_RNA) where: Base-Base interactions energy: -456.769 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.216 local terms energy: -157.216429 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.870964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056415 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.952728 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.001433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251075 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.001 local terms energy: -157.153646 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.514557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655338 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.041 local terms energy: -149.854658 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.251723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469099 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.217 local terms energy: -150.341251 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -565.487210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706818 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.025 local terms energy: -143.862552 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -523.217773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431384 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -140.068 Base-Backbone interact. energy: 2.711 local terms energy: -132.523439 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -38.763 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -530.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689659 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -145.509 Base-Backbone interact. energy: 2.588 local terms energy: -136.848722 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.082 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -446.116418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.023700 (E_RNA) where: Base-Base interactions energy: -332.161 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.551 local terms energy: -121.311755 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -485.399169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029181 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -138.719 Base-Backbone interact. energy: 1.345 local terms energy: -131.344425 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -613.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.209175 (E_RNA) where: Base-Base interactions energy: -448.377 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.004 local terms energy: -164.828774 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -593.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.256649 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.003 local terms energy: -156.413565 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -598.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915008 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.126 local terms energy: -164.619117 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.087959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429165 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.004 local terms energy: -156.557082 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.957 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909829 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.043 local terms energy: -152.953438 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.701 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143108 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.299 local terms energy: -152.649556 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.294456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.294456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887612 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -141.667 Base-Backbone interact. energy: -1.056 local terms energy: -137.363359 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.389 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -456.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.078466 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.109 local terms energy: -121.373962 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.453450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037572 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.869 local terms energy: -129.785068 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -482.788681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.788681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393012 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.767 local terms energy: -121.640470 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.604 (S_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: 160 Temperature: 0.900000 Total energy: -600.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681478 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.002 local terms energy: -163.373867 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -604.026423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522449 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.002 local terms energy: -163.667509 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.029535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371554 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.000 local terms energy: -153.988004 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -595.765386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889856 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.161111 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -48.696 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.097475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807187 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.044 local terms energy: -145.333680 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -570.024542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400165 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -161.249 Base-Backbone interact. energy: 0.785 local terms energy: -147.291479 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -474.047263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.047263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.533515 (E_RNA) where: Base-Base interactions energy: -359.919 where: short stacking energy: -134.580 Base-Backbone interact. energy: -1.330 local terms energy: -125.283905 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -501.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.856511 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -133.014 Base-Backbone interact. energy: 0.102 local terms energy: -133.612168 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -464.169364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.169364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616858 (E_RNA) where: Base-Base interactions energy: -343.284 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.899 local terms energy: -128.433943 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -493.909962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.909962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294240 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -137.305 Base-Backbone interact. energy: -1.485 local terms energy: -118.825343 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.700102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020884 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.003 local terms energy: -170.187065 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.825459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121731 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.003 local terms energy: -168.511127 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.549 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.159195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406347 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.463456 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.753 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -590.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899768 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.005 local terms energy: -162.583099 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.381214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568886 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.000 local terms energy: -151.073462 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.922293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600054 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -162.602 Base-Backbone interact. energy: 1.128 local terms energy: -159.645593 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -490.319066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.319066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802345 (E_RNA) where: Base-Base interactions energy: -362.194 where: short stacking energy: -138.966 Base-Backbone interact. energy: -1.237 local terms energy: -139.370581 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 12.483 (S_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: -505.227206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.227206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735023 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -128.746 Base-Backbone interact. energy: -0.242 local terms energy: -137.542766 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.234 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -497.620461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.620461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.154511 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.698 local terms energy: -126.363908 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -470.891095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574679 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -134.846 Base-Backbone interact. energy: 2.364 local terms energy: -123.265652 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.694106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.694106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840164 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.001 local terms energy: -168.146546 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.823767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.132830 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.002 local terms energy: -167.765515 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.423812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575273 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -159.776419 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -586.890596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911216 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.000 local terms energy: -160.504905 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.616 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -589.774254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037575 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.002 local terms energy: -156.588026 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -571.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941487 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.041 local terms energy: -146.130801 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -473.195634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.195634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652422 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.682 local terms energy: -123.557281 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -470.261259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.247341 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.430 local terms energy: -130.989503 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -518.231625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425868 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -142.875 Base-Backbone interact. energy: 2.018 local terms energy: -143.612808 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -488.285611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169972 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.978 local terms energy: -130.297142 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.916873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980058 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.007 local terms energy: -167.248823 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.375 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -599.207236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299491 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.003 local terms energy: -160.816854 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.106088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389975 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.000 local terms energy: -152.756151 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.012 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.539604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686004 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.431950 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.758 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -581.753823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152696 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.013 local terms energy: -152.519301 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.360 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -563.846198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113747 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.001 local terms energy: -154.191701 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.248 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -475.405825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.896313 (E_RNA) where: Base-Base interactions energy: -357.865 where: short stacking energy: -143.831 Base-Backbone interact. energy: 1.500 local terms energy: -129.780075 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -498.784567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068343 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -146.119 Base-Backbone interact. energy: 4.829 local terms energy: -134.117806 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 4.284 (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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -471.720102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.720102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196784 (E_RNA) where: Base-Base interactions energy: -352.449 where: short stacking energy: -128.069 Base-Backbone interact. energy: 2.897 local terms energy: -125.371992 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -485.543069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119814 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -128.285 Base-Backbone interact. energy: 3.457 local terms energy: -123.054490 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.181851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.181851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342341 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.000 local terms energy: -170.824979 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.226 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799988 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.042 local terms energy: -157.697391 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.547661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856143 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -163.991 Base-Backbone interact. energy: 0.546 local terms energy: -171.156076 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.393 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -585.710890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872123 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.002 local terms energy: -160.263101 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.186 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -576.391570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798399 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -162.101 Base-Backbone interact. energy: 1.099 local terms energy: -148.294319 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.208 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.277959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482998 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.426492 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.403 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -522.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152127 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -145.444 Base-Backbone interact. energy: 3.598 local terms energy: -139.523851 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.975 (S_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: 164 Temperature: 1.250000 Total energy: -471.623280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.623280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.691063 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -123.536 Base-Backbone interact. energy: -2.505 local terms energy: -130.154840 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 8.068 (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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -471.946015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.850069 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -126.693 Base-Backbone interact. energy: 0.675 local terms energy: -117.850493 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -477.216297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094649 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -131.330 Base-Backbone interact. energy: -0.841 local terms energy: -124.091081 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.775140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915426 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.239 local terms energy: -169.798617 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617826 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.005 local terms energy: -164.713629 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -604.914575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992877 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.000 local terms energy: -161.435763 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -580.738319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028311 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.008 local terms energy: -148.187826 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -581.682676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961185 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.006 local terms energy: -152.526166 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -577.693224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799683 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -146.204201 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -512.785019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470829 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -136.171 Base-Backbone interact. energy: -1.229 local terms energy: -137.826692 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -477.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478549 (E_RNA) where: Base-Base interactions energy: -354.478 where: short stacking energy: -133.748 Base-Backbone interact. energy: 1.079 local terms energy: -136.079235 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 11.640 (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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -473.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442907 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -129.703 Base-Backbone interact. energy: 0.880 local terms energy: -123.452938 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -471.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.076719 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -125.228 Base-Backbone interact. energy: 0.672 local terms energy: -125.179215 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -41.315 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -604.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914111 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -167.960 Base-Backbone interact. energy: 0.988 local terms energy: -162.861431 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.727 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -610.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230589 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.614099 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -603.952649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.952649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.200671 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.000 local terms energy: -163.456187 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -582.441656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595175 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.002 local terms energy: -155.084560 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.825 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -588.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.182939 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.107 local terms energy: -153.258056 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.018 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -580.203224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415955 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.002 local terms energy: -158.787107 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -514.746476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.746476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.835514 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.468 local terms energy: -136.241026 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -474.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937509 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -137.235 Base-Backbone interact. energy: 2.749 local terms energy: -118.139303 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 8.381 (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: 166 Temperature: 1.300000 Total energy: -505.812509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.516618 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.037 local terms energy: -133.559224 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -485.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.858873 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -136.914 Base-Backbone interact. energy: 1.252 local terms energy: -123.977317 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.241621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.358146 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.835353 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -606.487651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661096 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.002 local terms energy: -168.938589 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.173 (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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.965268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160888 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.410 local terms energy: -155.389951 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -599.808790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062103 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.280 local terms energy: -166.935658 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.626430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924801 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.012 local terms energy: -153.602705 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.064 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -585.554810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630242 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.002 local terms energy: -158.897939 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.094 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -527.632210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009239 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.683 local terms energy: -133.100793 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -40.113 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: 167 Temperature: 1.250000 Total energy: -501.439397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955150 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.965 local terms energy: -128.964646 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -494.968741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.968741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.338400 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -148.115 Base-Backbone interact. energy: 1.134 local terms energy: -135.960459 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 9.370 (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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -498.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620426 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -136.128 Base-Backbone interact. energy: 1.151 local terms energy: -133.147988 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.550322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.550322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840961 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.000 local terms energy: -162.464724 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -600.661179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064216 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.176445 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -604.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437216 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.001 local terms energy: -158.998275 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.225604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382237 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -150.742770 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.509 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.719148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.010612 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.123 local terms energy: -154.946830 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -585.669640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052704 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.006 local terms energy: -148.191613 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.857831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.857831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.578873 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -147.972 Base-Backbone interact. energy: 0.216 local terms energy: -138.495034 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -503.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.114302 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -140.268 Base-Backbone interact. energy: -1.331 local terms energy: -131.483910 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.419785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.419785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787791 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -125.983 Base-Backbone interact. energy: -1.941 local terms energy: -136.750827 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 7.368 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -466.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.619435 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.214 local terms energy: -112.062851 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -617.118361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197375 (E_RNA) where: Base-Base interactions energy: -456.066 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.122 local terms energy: -161.008941 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.781209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899842 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -172.893 Base-Backbone interact. energy: 0.519 local terms energy: -157.781541 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -591.376222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861707 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -163.751714 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -51.311 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.840271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199895 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.005 local terms energy: -151.105782 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -587.000164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218282 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.388 local terms energy: -156.604115 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -578.034456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.034456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243593 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.001 local terms energy: -161.082847 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.679 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -513.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466237 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -142.812 Base-Backbone interact. energy: 0.262 local terms energy: -139.360784 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -492.315100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.315100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.828264 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.320 local terms energy: -137.352340 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 8.513 (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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -508.213530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.213530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.635532 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -148.546 Base-Backbone interact. energy: 0.783 local terms energy: -120.665098 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.890811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.508687 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.250 local terms energy: -114.673595 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.719443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824469 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.266 local terms energy: -163.712589 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.817 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: 170 Temperature: 0.950000 Total energy: -596.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453786 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.810705 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.454348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599904 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.001 local terms energy: -152.732622 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.417637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681342 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.010 local terms energy: -159.962810 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -590.423084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632751 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.015 local terms energy: -171.870738 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011603 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.050 local terms energy: -155.153752 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.653 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -528.152303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752927 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.103 local terms energy: -134.754557 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -492.029162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127017 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.827 local terms energy: -127.172420 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 9.098 (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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -483.555026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.555026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.794506 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.230 local terms energy: -124.881743 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -487.653941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578491 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -139.746 Base-Backbone interact. energy: 2.108 local terms energy: -116.880183 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.698835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975025 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.002 local terms energy: -161.534178 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.761 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320382 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.700173 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.575733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719566 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.299 local terms energy: -156.449407 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.400344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956062 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.168 local terms energy: -160.017987 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -52.786 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725043 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.075 local terms energy: -147.917997 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -580.969260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226860 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.239 local terms energy: -151.795713 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.650568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.650568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383639 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -143.218 Base-Backbone interact. energy: 1.133 local terms energy: -138.620740 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -505.275271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.275271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066278 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -145.367 Base-Backbone interact. energy: 1.932 local terms energy: -134.541725 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 9.791 (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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -495.228881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010883 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.399 local terms energy: -121.545201 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -467.085642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.085642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.578613 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -126.464 Base-Backbone interact. energy: 1.387 local terms energy: -124.037367 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.493 (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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -607.463140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673172 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.459193 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.844798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953097 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.157 local terms energy: -168.760744 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -596.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073689 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.032 local terms energy: -158.356647 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.315292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416826 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.001 local terms energy: -152.038439 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.749318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139905 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.002 local terms energy: -156.865582 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -582.881180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196529 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.005 local terms energy: -153.246516 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -521.479340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332290 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.160 local terms energy: -140.390979 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.853 (S_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: 172 Temperature: 1.250000 Total energy: -489.732406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155449 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -132.341 Base-Backbone interact. energy: 0.423 local terms energy: -141.380073 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -501.438266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.615798 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -128.037 Base-Backbone interact. energy: 2.889 local terms energy: -139.671994 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.546589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358694 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.003 local terms energy: -118.686353 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.402736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.402736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533314 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.248 local terms energy: -161.426240 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.152543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555245 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.004 local terms energy: -166.115155 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340629 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.004 local terms energy: -169.928624 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.880377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094384 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.001 local terms energy: -152.045070 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -51.069 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.326090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695603 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.239 local terms energy: -152.950092 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -581.365140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528861 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.280 local terms energy: -148.131637 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -512.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836166 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -139.185 Base-Backbone interact. energy: 1.500 local terms energy: -133.947529 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -505.097740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.607104 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -134.686 Base-Backbone interact. energy: 2.951 local terms energy: -140.484636 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -464.572763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121602 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -136.927 Base-Backbone interact. energy: 1.025 local terms energy: -111.872558 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -492.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.783360 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -138.114 Base-Backbone interact. energy: -1.926 local terms energy: -125.640996 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.436254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.436254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678232 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.635 local terms energy: -161.637603 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -609.944534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265669 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.000 local terms energy: -169.613982 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.510 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -589.301217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.301217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422398 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.041 local terms energy: -151.579915 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -600.106599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527416 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.001 local terms energy: -170.065456 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -577.726384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086406 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.002 local terms energy: -155.491146 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.587 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -582.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054332 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.010 local terms energy: -157.329402 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -526.027336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876744 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.583 local terms energy: -140.427709 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -527.296273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056716 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.493 local terms energy: -135.250951 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -512.598743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.929601 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -143.821 Base-Backbone interact. energy: -1.593 local terms energy: -117.084125 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -464.571617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.571617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.999651 (E_RNA) where: Base-Base interactions energy: -341.439 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.113 local terms energy: -133.447120 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.836499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.875693 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.004 local terms energy: -160.513280 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -609.061714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379419 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.319 local terms energy: -174.539681 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -52.457 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -589.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864435 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.001 local terms energy: -148.558205 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.362 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -597.987613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426033 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -165.754737 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -570.801441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252179 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.001 local terms energy: -146.873681 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.578839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912790 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.000 local terms energy: -153.525925 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.334 (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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -524.474949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.994673 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.306 local terms energy: -129.957329 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -502.148717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.299501 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.120 local terms energy: -127.870090 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -490.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730906 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.960 local terms energy: -135.203801 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -472.765046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268141 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.771 local terms energy: -129.147135 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -601.100092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180930 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.018 local terms energy: -166.743700 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -605.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853217 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.470 local terms energy: -165.978476 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -600.524371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699326 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.004 local terms energy: -163.073194 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295100 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.004 local terms energy: -156.271096 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.232 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084439 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -152.380305 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.082 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -572.874696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191543 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.005 local terms energy: -147.433486 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -504.980722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.980722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601246 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -141.037 Base-Backbone interact. energy: 3.332 local terms energy: -124.151661 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -510.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991911 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -139.816 Base-Backbone interact. energy: -2.197 local terms energy: -129.326357 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -519.139260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085906 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -144.606 Base-Backbone interact. energy: 0.932 local terms energy: -133.087060 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -440.235181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.235181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.884541 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -128.091 Base-Backbone interact. energy: 2.471 local terms energy: -108.730476 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.050057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133645 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.942442 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.584 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -603.908563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971342 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.002 local terms energy: -164.954822 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.742 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -598.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830960 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.134 local terms energy: -156.174613 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.701960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814236 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.139 local terms energy: -151.257917 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159343 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.123 local terms energy: -149.515847 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -569.049360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065421 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.175 local terms energy: -147.720160 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -515.153229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537687 (E_RNA) where: Base-Base interactions energy: -380.295 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.460 local terms energy: -135.703052 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -522.415917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644967 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.602 local terms energy: -143.144596 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -516.691551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.691551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149896 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -148.296 Base-Backbone interact. energy: 2.212 local terms energy: -132.336137 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.117 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -434.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659429 (E_RNA) where: Base-Base interactions energy: -331.025 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.149 local terms energy: -114.802120 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 11.647 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307989 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.001 local terms energy: -169.337227 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -602.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345057 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.584 local terms energy: -162.861439 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.084 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: 178 Temperature: 1.000000 Total energy: -589.303739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536567 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.159 local terms energy: -163.601882 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.852 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: 178 Temperature: 1.050000 Total energy: -600.949248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124740 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.000 local terms energy: -165.163539 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.180706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654612 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.002 local terms energy: -154.952977 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -584.179206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542842 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.122 local terms energy: -166.764358 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.364 (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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -514.964746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.346217 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -137.417 Base-Backbone interact. energy: 1.801 local terms energy: -134.624240 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.057 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -510.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490002 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.117 local terms energy: -130.722541 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -503.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735330 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -136.778 Base-Backbone interact. energy: 0.059 local terms energy: -136.995518 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -41.325 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -433.106751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.106751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.402482 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.119 local terms energy: -115.517393 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.848740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.848740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.002798 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.159 local terms energy: -169.070303 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -614.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262408 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.009 local terms energy: -173.459189 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432811 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.003 local terms energy: -155.823965 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.389 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -596.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626646 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.016 local terms energy: -158.671009 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -52.661 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -592.523715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102821 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.001 local terms energy: -163.822845 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -591.152577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406090 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -150.090748 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.593 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -516.190392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.190392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.352548 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -139.781 Base-Backbone interact. energy: 1.362 local terms energy: -145.635202 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -512.686286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.686286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519173 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -138.048 Base-Backbone interact. energy: 0.086 local terms energy: -134.771021 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 2.833 (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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -496.243177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.842412 (E_RNA) where: Base-Base interactions energy: -374.043 where: short stacking energy: -138.166 Base-Backbone interact. energy: -2.033 local terms energy: -122.766321 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -442.744329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.021014 (E_RNA) where: Base-Base interactions energy: -339.673 where: short stacking energy: -122.138 Base-Backbone interact. energy: 1.604 local terms energy: -111.952262 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086597 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.595 local terms energy: -166.815509 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.877 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -615.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222107 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.002 local terms energy: -172.435888 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -604.904496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099975 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.000 local terms energy: -164.950849 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -594.311625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822197 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.124 local terms energy: -160.238553 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -587.777212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905119 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.000 local terms energy: -157.277439 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -590.787121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088389 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.000 local terms energy: -154.979717 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -530.655433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.131913 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -149.183 Base-Backbone interact. energy: 2.198 local terms energy: -134.511178 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -42.584 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: 180 Temperature: 1.250000 Total energy: -522.478976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.835056 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -140.028 Base-Backbone interact. energy: 1.571 local terms energy: -132.872705 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -491.052788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272026 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -132.513 Base-Backbone interact. energy: 2.351 local terms energy: -132.299354 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -431.583226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.583226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.864335 (E_RNA) where: Base-Base interactions energy: -332.324 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.052 local terms energy: -110.642837 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -609.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146938 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.003 local terms energy: -162.333996 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.587548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976813 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.003 local terms energy: -165.769821 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.130887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.130887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298528 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.005 local terms energy: -159.440306 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.419 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.514618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735580 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.004 local terms energy: -156.402846 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.566801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836368 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.170 local terms energy: -149.370501 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.524 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -579.830278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386121 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.007 local terms energy: -148.091214 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -527.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.275983 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -141.793 Base-Backbone interact. energy: 1.144 local terms energy: -144.887844 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.179 (S_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: 181 Temperature: 1.250000 Total energy: -533.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208566 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.216 local terms energy: -138.145547 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -38.745 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -476.814829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476935 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.275 local terms energy: -140.786375 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -464.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001716 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.166 local terms energy: -130.819235 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.015082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375609 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -173.642395 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.990259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231302 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.004 local terms energy: -159.321470 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.635 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -600.965289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388871 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.000 local terms energy: -154.352532 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -598.377088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524852 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.010 local terms energy: -161.152866 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.140 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478797 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.000 local terms energy: -158.932177 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.896 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -581.024725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443050 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.091349 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.643 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.583838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856851 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -134.346 Base-Backbone interact. energy: 0.810 local terms energy: -147.428863 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -520.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.445379 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -142.871 Base-Backbone interact. energy: -2.232 local terms energy: -125.294862 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -537.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900287 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.038 local terms energy: -127.576379 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -46.470 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -487.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125345 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.805 local terms energy: -136.568816 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.226829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.226829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.379803 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.001 local terms energy: -168.037265 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -609.834705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877455 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -178.914 Base-Backbone interact. energy: -0.010 local terms energy: -159.001592 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -52.522 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.172626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878659 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.541511 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -598.789764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959782 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -169.794 Base-Backbone interact. energy: 0.977 local terms energy: -165.893795 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -591.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656315 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.003 local terms energy: -159.540967 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -510.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540681 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.261 local terms energy: -127.968315 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -568.939622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523048 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.002 local terms energy: -152.727882 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -555.639939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021421 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.012 local terms energy: -137.739425 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -48.065 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: 183 Temperature: 1.300000 Total energy: -493.631100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079249 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -129.704 Base-Backbone interact. energy: 0.309 local terms energy: -117.927598 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -485.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453300 (E_RNA) where: Base-Base interactions energy: -365.626 where: short stacking energy: -133.357 Base-Backbone interact. energy: 2.122 local terms energy: -122.948966 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -612.542174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.763565 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.125 local terms energy: -164.897136 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -593.728557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010597 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.002 local terms energy: -162.867229 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.776938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057328 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.787203 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -583.334256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859145 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.290 local terms energy: -160.284651 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -46.590 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -534.188912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591228 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.445 local terms energy: -139.378436 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -40.086 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: 184 Temperature: 1.150000 Total energy: -573.500065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806210 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.043 local terms energy: -156.834212 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -566.190986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583965 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.003 local terms energy: -143.257809 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.416 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -562.742596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866855 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.001 local terms energy: -141.654475 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -46.769 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -503.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236934 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.524 local terms energy: -129.828838 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.415 (S_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: 184 Temperature: 1.350000 Total energy: -459.200695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.200695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.771300 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.558 local terms energy: -114.492655 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.155025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626702 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.003 local terms energy: -170.601218 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -608.231581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354574 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.000 local terms energy: -162.321026 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -601.440331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841221 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.002 local terms energy: -163.185206 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.944 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -585.597774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168473 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -165.556 Base-Backbone interact. energy: 0.032 local terms energy: -157.026449 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.586 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -546.662987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.662987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132509 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -145.083 Base-Backbone interact. energy: 1.558 local terms energy: -150.290810 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -571.253782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041421 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -152.120003 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -555.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301393 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.250 local terms energy: -141.517979 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -556.548747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819534 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.008 local terms energy: -147.201488 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -507.652691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247531 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.944 local terms energy: -135.171768 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -40.668 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -457.306483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.306483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274126 (E_RNA) where: Base-Base interactions energy: -343.666 where: short stacking energy: -123.990 Base-Backbone interact. energy: -1.140 local terms energy: -117.468470 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -619.447967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.447967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616736 (E_RNA) where: Base-Base interactions energy: -447.851 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.764777 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -52.121 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.668453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004480 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.002 local terms energy: -160.776567 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.231 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.317623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437991 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.002 local terms energy: -157.492423 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.367219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661726 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.000 local terms energy: -163.658971 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.323 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -593.230142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478972 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.001 local terms energy: -170.326373 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.157 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -536.253518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786898 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -142.569 Base-Backbone interact. energy: 1.089 local terms energy: -141.357286 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.776 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -568.187457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308393 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.001 local terms energy: -144.663434 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -565.647774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174696 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -165.672 Base-Backbone interact. energy: 0.824 local terms energy: -146.171892 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -494.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.089997 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -137.990 Base-Backbone interact. energy: 1.577 local terms energy: -129.608103 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -518.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.735110 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -137.497 Base-Backbone interact. energy: 3.692 local terms energy: -141.881310 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.330894 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -173.501278 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -598.472380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660800 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.008 local terms energy: -165.605274 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.326 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: 187 Temperature: 1.000000 Total energy: -597.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308307 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -164.413538 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -591.625591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928853 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.184 local terms energy: -157.436902 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.303 (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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -589.301992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.301992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446135 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.005 local terms energy: -162.168640 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -47.666 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: 187 Temperature: 1.150000 Total energy: -569.808731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303047 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.009 local terms energy: -148.510848 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -533.191006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351622 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -142.652 Base-Backbone interact. energy: -1.017 local terms energy: -135.487139 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -556.499691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567942 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.016 local terms energy: -142.967500 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.148 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.545138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556837 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -139.660 Base-Backbone interact. energy: 2.101 local terms energy: -128.140802 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -486.511884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.511884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.607222 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -142.901 Base-Backbone interact. energy: 0.282 local terms energy: -112.315823 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.270768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634630 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.002 local terms energy: -164.370141 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099995 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.001 local terms energy: -160.002379 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.130 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.841436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293352 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.002 local terms energy: -157.908635 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -596.976409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397257 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -156.692536 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.186 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -572.588068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003292 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.002 local terms energy: -150.762411 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -580.305681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400786 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -153.386950 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.341474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723131 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.006 local terms energy: -146.917844 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -51.718 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -513.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354954 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -127.274 Base-Backbone interact. energy: -1.057 local terms energy: -143.960743 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -504.594202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555618 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -146.725 Base-Backbone interact. energy: 1.049 local terms energy: -118.519031 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -454.453256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.941559 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.630 local terms energy: -106.504966 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 4.488 (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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.636513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997136 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.214 local terms energy: -171.626896 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.931 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -600.925957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.925957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.214696 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.001 local terms energy: -157.098389 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -595.323138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207648 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.577 local terms energy: -166.120253 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -596.376565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504214 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.198797 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.712 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -562.996571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657750 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.002 local terms energy: -150.286511 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -573.177089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678469 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.591 local terms energy: -155.765078 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -566.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793393 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.009 local terms energy: -143.423244 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.398 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -502.042931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312870 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.909 local terms energy: -134.715338 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -492.896849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160025 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -138.280 Base-Backbone interact. energy: 1.389 local terms energy: -123.721174 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.263 (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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -478.369967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.655870 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.460 local terms energy: -125.137202 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -610.557816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772547 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.003 local terms energy: -170.896126 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -610.409868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582142 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.000 local terms energy: -170.741064 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -52.236 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -605.070297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863511 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.001 local terms energy: -163.061044 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.295 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -587.763340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064625 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.002 local terms energy: -158.943408 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.984 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.827332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.427595 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.013 local terms energy: -150.990669 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.356 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -567.902064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.902064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137116 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.004 local terms energy: -147.010817 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.925683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235688 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.869 local terms energy: -154.943134 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -498.757928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712527 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.390 local terms energy: -131.195085 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -489.586530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155438 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -142.944 Base-Backbone interact. energy: -1.188 local terms energy: -127.652852 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.908542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.908542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.838814 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -134.155 Base-Backbone interact. energy: 3.647 local terms energy: -115.490485 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.478132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533588 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.002 local terms energy: -161.585365 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -600.463437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938894 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.005 local terms energy: -171.144683 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158465 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.000 local terms energy: -157.909680 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458600 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.005 local terms energy: -150.993272 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.617886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842926 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.014604 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.914 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.880632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427698 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.041 local terms energy: -153.186248 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.438 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -577.716052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856131 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.002 local terms energy: -158.463064 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.103 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -496.380765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825545 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.028 local terms energy: -126.416804 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -39.507 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -486.426137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909908 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -134.050 Base-Backbone interact. energy: 1.215 local terms energy: -123.079757 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -462.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979643 (E_RNA) where: Base-Base interactions energy: -349.732 where: short stacking energy: -133.738 Base-Backbone interact. energy: -1.093 local terms energy: -119.154366 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 7.594 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -612.059484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179025 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.000 local terms energy: -170.482079 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.427512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619550 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.000 local terms energy: -166.355352 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.461 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: 192 Temperature: 1.000000 Total energy: -596.025110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269588 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.003 local terms energy: -149.846145 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.850406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128572 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.011 local terms energy: -155.012964 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.260367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597105 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.002 local terms energy: -159.154610 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.926 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: 192 Temperature: 1.150000 Total energy: -573.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495040 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.240 local terms energy: -147.372268 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -570.626482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871453 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.506 local terms energy: -154.454875 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.944 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -488.226739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448857 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.309 local terms energy: -134.876124 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 5.222 (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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -490.415893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.415893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900876 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.301 local terms energy: -126.175192 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 2.485 (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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -434.796077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.796077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.741176 (E_RNA) where: Base-Base interactions energy: -338.302 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.069 local terms energy: -99.370457 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -608.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434127 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.023 local terms energy: -168.269132 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.808788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884570 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.001 local terms energy: -160.402277 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.214473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324376 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.011 local terms energy: -159.754902 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -596.827193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121286 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.000 local terms energy: -167.268942 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.199 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: 193 Temperature: 1.100000 Total energy: -587.941516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430790 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.175 local terms energy: -161.479967 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.559401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229241 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.002 local terms energy: -154.114308 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.969 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -576.733654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319658 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.541942 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.405 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -499.187989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.187989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668152 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.845 local terms energy: -134.743671 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.967442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.414809 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -141.796 Base-Backbone interact. energy: 1.174 local terms energy: -130.722028 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -472.466714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.877286 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.014 local terms energy: -98.419541 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.583582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.583582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603899 (E_RNA) where: Base-Base interactions energy: -450.361 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.003 local terms energy: -156.239695 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -51.009 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -612.608518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.798738 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.001 local terms energy: -170.286944 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.463 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.369309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525913 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.001 local terms energy: -154.975243 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571246 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.000 local terms energy: -162.167322 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -585.306738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455028 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.042 local terms energy: -154.784329 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -570.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128251 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.003 local terms energy: -142.934350 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -567.546319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384063 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.213 local terms energy: -152.493024 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.978 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -493.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.047632 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -128.717 Base-Backbone interact. energy: 0.898 local terms energy: -141.379942 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -495.206117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.206117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.271285 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -140.869 Base-Backbone interact. energy: 2.702 local terms energy: -135.643565 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -485.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.447854 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -139.309 Base-Backbone interact. energy: 0.568 local terms energy: -114.746111 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -606.363069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440437 (E_RNA) where: Base-Base interactions energy: -441.823 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.004 local terms energy: -164.613328 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.384 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.830238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029723 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.156 local terms energy: -166.007413 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.673 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: 195 Temperature: 1.000000 Total energy: -595.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075880 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.002 local terms energy: -159.262992 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.542 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829512 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.007 local terms energy: -163.578492 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -584.197196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597675 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.000 local terms energy: -159.160201 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -586.296525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449646 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -159.163752 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -571.248486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346985 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.079 local terms energy: -155.296467 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -501.301746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284985 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.707 local terms energy: -127.735828 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -508.491488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735279 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.273 local terms energy: -140.754435 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 1.244 (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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -494.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.645550 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.415 local terms energy: -131.705655 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997337 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.023 local terms energy: -159.764310 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.093 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.069572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215120 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.012 local terms energy: -165.868101 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.049 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.376392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150861 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -172.456 Base-Backbone interact. energy: 0.172 local terms energy: -151.396867 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -593.229857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548135 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.163875 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.612 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.096023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106154 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.000 local terms energy: -149.630510 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -574.184095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590602 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.003 local terms energy: -150.072942 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -568.626692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851340 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.002 local terms energy: -147.643963 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -47.537 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -487.874893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.874893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002420 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -134.411 Base-Backbone interact. energy: 2.272 local terms energy: -131.062600 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -520.684810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016619 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -141.633 Base-Backbone interact. energy: 2.567 local terms energy: -127.661383 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -37.411 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.879734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.879734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070790 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -133.216 Base-Backbone interact. energy: 0.582 local terms energy: -136.670836 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.639011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920879 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.002 local terms energy: -169.345289 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894866 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.897800 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -597.046547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507196 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -171.357696 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.813473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423548 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.003 local terms energy: -153.501673 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.801 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: 197 Temperature: 1.100000 Total energy: -587.106583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635996 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.122 local terms energy: -154.777690 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.416 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -577.535490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694551 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.002 local terms energy: -150.815728 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -568.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974929 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -142.282051 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -497.811739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.118084 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.987 local terms energy: -135.638496 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -527.976694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277290 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.865 local terms energy: -124.738776 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -495.613195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759874 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.868 local terms energy: -132.370179 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986653 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.242 local terms energy: -164.584355 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.351 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -594.322224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385066 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.002 local terms energy: -155.025400 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -595.749721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932026 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.004 local terms energy: -159.334166 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -598.434187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628277 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.122 local terms energy: -165.160347 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.295 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.896567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399223 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.037 local terms energy: -149.338771 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -51.327 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -571.423817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991576 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.157 local terms energy: -150.428270 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -575.950875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172553 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.001 local terms energy: -145.425490 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -485.394972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.394972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063258 (E_RNA) where: Base-Base interactions energy: -360.254 where: short stacking energy: -133.661 Base-Backbone interact. energy: -1.301 local terms energy: -126.508733 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 2.668 (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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -495.841188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225368 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -141.784 Base-Backbone interact. energy: 5.576 local terms energy: -129.612832 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -515.280478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660149 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -145.889 Base-Backbone interact. energy: 1.379 local terms energy: -122.329725 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.114156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264293 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.003 local terms energy: -173.469089 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.687983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949853 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.681928 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.429 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -594.237779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375714 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.007 local terms energy: -163.755095 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.281 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.827592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148168 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -157.698101 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -587.537522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748745 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.002 local terms energy: -150.615105 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -52.674 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: 199 Temperature: 1.150000 Total energy: -564.366383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484084 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.010 local terms energy: -140.805339 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -569.594206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951264 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.002 local terms energy: -155.799587 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -507.382094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.543590 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.057 local terms energy: -122.495694 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -510.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608198 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -148.343 Base-Backbone interact. energy: 3.322 local terms energy: -119.664878 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -518.854981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.235596 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.036 local terms energy: -126.563786 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -603.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104472 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.124 local terms energy: -166.868198 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -596.382001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740178 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.003 local terms energy: -163.226191 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.696 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: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -592.605609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858693 (E_RNA) where: Base-Base interactions energy: -441.167 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.014 local terms energy: -152.513559 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.951755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156047 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.001 local terms energy: -152.881878 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -576.927112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048087 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.001 local terms energy: -154.553115 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -575.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287527 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.005 local terms energy: -149.460258 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.118 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -571.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785780 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.578 local terms energy: -147.767126 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.149 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -513.739595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.375589 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.932 local terms energy: -130.821885 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -507.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247877 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -149.257 Base-Backbone interact. energy: 1.290 local terms energy: -119.682391 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -488.547151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914281 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -132.749 Base-Backbone interact. energy: 1.240 local terms energy: -125.094341 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -40.455 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.011910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066403 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.000 local terms energy: -157.571296 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030924 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.003 local terms energy: -159.216417 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -583.681819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.681819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064417 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.905872 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -591.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063242 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.002 local terms energy: -151.326409 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -564.972766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218464 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.003 local terms energy: -147.044698 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.680 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -569.983737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314855 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.011 local terms energy: -144.888900 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -558.594690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939347 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.002 local terms energy: -145.800179 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -45.351 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -537.087441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503828 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.065 local terms energy: -148.583969 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -496.836193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986456 (E_RNA) where: Base-Base interactions energy: -369.696 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.630 local terms energy: -127.660191 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -478.248943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127747 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -137.431 Base-Backbone interact. energy: 3.274 local terms energy: -123.306623 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.879 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -617.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180121 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.000 local terms energy: -171.665786 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312619 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.000 local terms energy: -161.280918 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -585.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371923 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.240 local terms energy: -158.103638 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -49.533 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -598.808259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896467 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.001 local terms energy: -154.755017 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -573.968607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271419 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.007 local terms energy: -142.955301 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.757 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269519 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.003 local terms energy: -154.110399 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.561 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: 202 Temperature: 1.200000 Total energy: -559.217093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345888 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.042 local terms energy: -129.682015 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -46.511 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -529.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246821 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.262 local terms energy: -122.773590 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -496.298029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.596093 (E_RNA) where: Base-Base interactions energy: -362.837 where: short stacking energy: -134.740 Base-Backbone interact. energy: 0.894 local terms energy: -136.653466 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -500.518530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.518530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374342 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -140.705 Base-Backbone interact. energy: 0.319 local terms energy: -135.482150 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.775507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887450 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.720311 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -595.070860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589604 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.004 local terms energy: -160.303852 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.013677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179451 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.434628 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -51.374 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -585.290739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699405 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.002 local terms energy: -147.976075 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.192239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546280 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.582 local terms energy: -157.231964 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -572.458448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004850 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.005 local terms energy: -152.841097 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.134 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -563.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422546 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.006 local terms energy: -144.846534 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -541.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632803 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -151.965 Base-Backbone interact. energy: 2.658 local terms energy: -142.353653 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.261 (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: 203 Temperature: 1.300000 Total energy: -506.272430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.272430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611400 (E_RNA) where: Base-Base interactions energy: -368.708 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.498 local terms energy: -141.400756 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 1.339 (S_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: -493.483659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.483659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871412 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.731 local terms energy: -120.444253 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.252 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.438230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085040 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -164.482996 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.031 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155924 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.244 local terms energy: -164.174820 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.022 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -596.431101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667262 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.006 local terms energy: -161.485642 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -591.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176447 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.576 local terms energy: -150.792918 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -583.601626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913090 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.000 local terms energy: -148.889240 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -571.720514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251030 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.044 local terms energy: -145.074412 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -49.662 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -560.277334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149789 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.238 local terms energy: -153.481112 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -543.481718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970495 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -153.871 Base-Backbone interact. energy: 0.667 local terms energy: -147.892486 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -511.489718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983596 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -145.982 Base-Backbone interact. energy: 1.315 local terms energy: -115.499914 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -41.255 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -500.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.842886 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -143.537 Base-Backbone interact. energy: 1.792 local terms energy: -114.793636 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -40.796 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -620.693945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.693945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.757964 (E_RNA) where: Base-Base interactions energy: -451.544 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.000 local terms energy: -169.213271 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -600.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389378 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.004 local terms energy: -167.643525 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.024440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417917 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.005 local terms energy: -158.931368 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.575 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: 205 Temperature: 1.050000 Total energy: -581.474122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645162 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.043 local terms energy: -158.508438 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.827 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.384051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797819 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.126 local terms energy: -156.982831 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -581.790273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952730 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.163 local terms energy: -165.264779 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -565.586917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.586917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118388 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -145.089501 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -510.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539504 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -140.958 Base-Backbone interact. energy: 0.609 local terms energy: -133.191049 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -33.920 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -559.462192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584667 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.283 local terms energy: -141.353341 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -500.711536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755908 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -142.488 Base-Backbone interact. energy: -1.126 local terms energy: -123.468035 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -612.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481195 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.000 local terms energy: -172.953751 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168519 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.001 local terms energy: -162.941656 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.228593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632824 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.244 local terms energy: -162.152572 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.031 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -581.480498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509222 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.003 local terms energy: -139.397258 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -568.753221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183195 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.239 local terms energy: -150.445977 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -579.468627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651359 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.106120 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -558.794881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890268 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.043 local terms energy: -145.323720 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.657 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: 206 Temperature: 1.250000 Total energy: -518.574177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867461 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.200 local terms energy: -130.757518 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.293 (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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -564.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267669 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.285 local terms energy: -153.987946 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -492.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.023944 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -138.462 Base-Backbone interact. energy: 0.152 local terms energy: -120.830565 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -622.352695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.352695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.536330 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -176.519750 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.339 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -610.635197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754246 (E_RNA) where: Base-Base interactions energy: -436.203 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.002 local terms energy: -174.549680 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.778252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907113 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.002 local terms energy: -159.093136 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.237 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.541180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669036 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.002 local terms energy: -143.276421 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -577.111588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458666 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.804258 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -48.623 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.168834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618067 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.001 local terms energy: -153.841767 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.237 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -575.090482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208888 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.003 local terms energy: -139.894682 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -572.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116691 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.004 local terms energy: -158.380860 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -508.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.219079 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -132.931 Base-Backbone interact. energy: 1.783 local terms energy: -136.050131 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -37.931 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: 207 Temperature: 1.350000 Total energy: -490.893678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660930 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -136.612 Base-Backbone interact. energy: 0.343 local terms energy: -128.119766 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -612.978348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285075 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.001 local terms energy: -166.890880 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.450321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758101 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.001 local terms energy: -167.688588 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390984 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.413 local terms energy: -162.691442 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -579.916608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077918 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -154.875305 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -573.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349587 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.042 local terms energy: -151.293848 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -584.608426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890033 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -155.726909 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.460 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: 208 Temperature: 1.200000 Total energy: -570.720149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854173 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.009 local terms energy: -145.295393 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -559.464979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791929 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.006 local terms energy: -149.581378 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -494.871422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.871422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687159 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.367 local terms energy: -122.587922 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -473.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794078 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.446 local terms energy: -132.154111 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.912261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211728 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.000 local terms energy: -169.891179 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.475238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563141 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.290 local terms energy: -163.261800 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -596.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332685 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.002 local terms energy: -156.976150 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -588.742169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085036 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.005 local terms energy: -160.699609 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -47.868 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -586.115950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289161 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -157.090223 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -579.318879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683435 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.124 local terms energy: -149.473367 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -561.714603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249724 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.631 local terms energy: -148.093591 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -567.893398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402313 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.491845 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -515.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.354380 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -152.441 Base-Backbone interact. energy: 0.177 local terms energy: -118.984598 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -448.453899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.111356 (E_RNA) where: Base-Base interactions energy: -322.340 where: short stacking energy: -120.232 Base-Backbone interact. energy: 0.649 local terms energy: -133.420155 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 6.657 (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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -603.855131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954167 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.049 local terms energy: -163.534424 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.946660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275797 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.244 local terms energy: -166.357649 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.233 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.717970 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.000 local terms energy: -156.838754 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.979 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.498599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050674 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.517186 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.606893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800777 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.595 local terms energy: -145.874658 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -582.775549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155140 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -156.373188 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.439 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -558.600946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.600946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845475 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.042 local terms energy: -151.302517 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -45.164 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -569.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613391 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.050 local terms energy: -146.642658 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -50.651 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -502.750988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.750988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607587 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -139.201 Base-Backbone interact. energy: 0.840 local terms energy: -132.183556 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -470.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506583 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.603 local terms energy: -110.640168 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 1.473 (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: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -603.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.664935 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.000 local terms energy: -166.176173 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.142356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510906 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.000 local terms energy: -165.969460 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.634 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.693783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436070 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -163.247089 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.757 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -598.011188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918770 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.005 local terms energy: -166.247807 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -568.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907519 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.581 local terms energy: -137.071944 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -580.598811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728406 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.000 local terms energy: -150.692164 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.175 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -561.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085377 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.003 local terms energy: -147.658802 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -561.508669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224317 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.436 local terms energy: -149.377203 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.014 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -485.757879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264730 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.005 local terms energy: -121.839780 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -545.897815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501601 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.001 local terms energy: -140.831057 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.742 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -614.207245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.305267 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -177.640 Base-Backbone interact. energy: -0.001 local terms energy: -165.606897 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.624101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873142 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.000 local terms energy: -169.434354 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -609.854214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983009 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.768897 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.198 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: 212 Temperature: 1.050000 Total energy: -599.838318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977460 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.001 local terms energy: -165.680650 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -590.176133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219495 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.000 local terms energy: -156.236230 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.031 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: 212 Temperature: 1.150000 Total energy: -572.727835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004095 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -139.703653 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -574.780382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257961 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.029 local terms energy: -148.995819 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -562.529579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.078507 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.075 local terms energy: -142.423093 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -49.341 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -547.960076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598079 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.164 local terms energy: -134.828756 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -49.093 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -484.107869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563482 (E_RNA) where: Base-Base interactions energy: -366.279 where: short stacking energy: -138.092 Base-Backbone interact. energy: 2.156 local terms energy: -121.440235 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -611.095806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158339 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.042 local terms energy: -166.195782 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.519 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -597.828600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171304 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.122 local terms energy: -152.171809 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972651 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.000 local terms energy: -162.498457 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.494786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801958 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -155.809968 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852813 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.003 local terms energy: -154.402799 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.843030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006769 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.001 local terms energy: -157.551673 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -570.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679257 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.002 local terms energy: -144.239419 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -556.776206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289859 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.011 local terms energy: -147.801414 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -560.536738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907058 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -146.134171 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -531.509070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.049754 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -143.550 Base-Backbone interact. energy: 1.272 local terms energy: -139.172073 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -604.675164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021938 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.000 local terms energy: -169.115714 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -606.918389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113839 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.022 local terms energy: -167.137007 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.477031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919154 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.158 local terms energy: -161.888857 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -602.105300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483914 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.002 local terms energy: -165.460797 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.979 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: 214 Temperature: 1.100000 Total energy: -585.850579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175879 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.778968 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -577.288803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671904 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.159 local terms energy: -158.602603 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -561.494495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623976 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.214 local terms energy: -148.475759 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.950 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -567.919196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284820 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.004 local terms energy: -147.334097 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.711 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -557.987715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323589 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -129.301932 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.483 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -523.552749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.080315 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.011 local terms energy: -122.115254 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -607.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.496800 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.001 local terms energy: -161.250030 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.046 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.531668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751262 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.122 local terms energy: -170.808216 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -602.027810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178504 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.000 local terms energy: -163.989720 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -584.233722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694837 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.241 local terms energy: -159.716395 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -590.843116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373506 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.002 local terms energy: -161.621117 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.193 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -577.663676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980809 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.045 local terms energy: -147.668067 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -574.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497428 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.001 local terms energy: -155.172980 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.257 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -563.924201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322990 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.012 local terms energy: -146.077669 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.294 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -570.939423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245863 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.151 local terms energy: -159.230700 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -491.552617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.369668 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.783 local terms energy: -119.565182 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -37.380 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.545547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.545547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660179 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.579 local terms energy: -165.230519 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -608.181241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367047 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.013 local terms energy: -165.951502 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.026556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150509 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.008 local terms energy: -164.480410 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.991702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176600 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.001 local terms energy: -147.651137 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.571060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605538 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.024 local terms energy: -151.938589 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.787 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676806 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.000 local terms energy: -154.452061 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.168345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541682 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.044 local terms energy: -158.354203 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -566.147558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879235 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.011 local terms energy: -147.470768 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -554.085373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245579 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.904575 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.993 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -487.231509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098572 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.596 local terms energy: -121.380586 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -614.851875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014029 (E_RNA) where: Base-Base interactions energy: -449.848 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.001 local terms energy: -165.164268 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -52.933 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: 217 Temperature: 0.950000 Total energy: -595.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580839 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.000 local terms energy: -150.440490 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.836996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305018 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.064 local terms energy: -169.544583 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.280 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.071907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542718 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.631388 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.823 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -575.792138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130199 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.171810 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -573.778651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360033 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.239 local terms energy: -161.542239 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -566.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461199 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -145.371862 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -552.688243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423826 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.014 local terms energy: -144.001781 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -47.527 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -550.171757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869458 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.002 local terms energy: -134.523690 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -496.958118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709865 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.248 local terms energy: -122.196535 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.648280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436178 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.001 local terms energy: -165.091429 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.893396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930033 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.239 local terms energy: -159.863575 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.234163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490660 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -159.203268 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -596.729610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052133 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.012 local terms energy: -161.553748 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -586.317120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376103 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.002 local terms energy: -152.809630 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098105 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.292 local terms energy: -147.993908 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.436 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -567.100943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565720 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -145.835700 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.531 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -560.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596957 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.013 local terms energy: -150.207597 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -556.933031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.933031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301289 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.036 local terms energy: -133.591372 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.005 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: 218 Temperature: 1.350000 Total energy: -492.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.072088 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.282 local terms energy: -117.197239 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -608.704535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053047 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.041 local terms energy: -174.466852 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.073639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295926 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.376029 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -601.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008403 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.002 local terms energy: -158.522560 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.329 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -586.030584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209408 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.239 local terms energy: -151.326069 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -583.074753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314990 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.042 local terms energy: -157.167571 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -574.648770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210462 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -144.944130 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.323 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -555.076926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318960 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -154.927 Base-Backbone interact. energy: 0.224 local terms energy: -148.839022 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -570.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952081 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.002 local terms energy: -151.132316 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.965 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -559.220071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510335 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.002 local terms energy: -141.655393 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.494 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -493.946567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.417325 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -138.100 Base-Backbone interact. energy: 1.942 local terms energy: -127.154623 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.525867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561732 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.000 local terms energy: -158.478090 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.022 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.433431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777163 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.043781 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.707 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -600.300564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631807 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.243 local terms energy: -159.135979 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584618 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.990579 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -578.533640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.533640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698180 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -175.336 Base-Backbone interact. energy: 0.141 local terms energy: -145.433987 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.603 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.249538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717298 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -158.183 Base-Backbone interact. energy: 3.270 local terms energy: -161.226127 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.396 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -584.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832005 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.003 local terms energy: -153.683072 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -552.060791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646931 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.217 local terms energy: -140.501187 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -562.379503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540300 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.005 local terms energy: -146.463797 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.385 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -501.685667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.762953 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -138.641 Base-Backbone interact. energy: 0.570 local terms energy: -130.901889 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.077 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.230647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739773 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -176.256 Base-Backbone interact. energy: -1.027 local terms energy: -151.480941 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.775 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.527320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741580 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.011 local terms energy: -166.961875 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -51.631 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -604.100162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171117 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.044 local terms energy: -162.196317 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -594.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993926 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.240 local terms energy: -165.317351 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.241 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -589.572327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733217 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.005 local terms energy: -160.020824 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.474 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -589.135175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331436 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.792 local terms energy: -164.775880 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.040 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -566.921875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040526 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.041 local terms energy: -154.115681 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.434 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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -567.568141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.836907 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.161 local terms energy: -152.056588 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.205 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -548.175779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588896 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.003 local terms energy: -143.905617 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -45.162 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -487.781766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.201321 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.646 local terms energy: -120.610459 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369602 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.546164 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420059 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.001 local terms energy: -162.588349 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.179 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.237733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400375 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.002 local terms energy: -169.451117 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -596.642514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072557 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.123 local terms energy: -154.923641 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.521 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -575.169803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432945 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.156 local terms energy: -146.085675 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -580.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961542 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -153.271154 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.693 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -562.971111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419507 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.122 local terms energy: -151.025109 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -565.665036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768586 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -144.688618 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -50.338 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -508.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985869 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.132 local terms energy: -127.781543 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -535.783929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.440269 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.002 local terms energy: -136.067549 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.991478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047611 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.002 local terms energy: -157.967197 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.488 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.183660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301265 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.000 local terms energy: -167.697224 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.336 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: 223 Temperature: 1.000000 Total energy: -595.415257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624777 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -153.383363 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.667 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.200102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595786 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -155.797218 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981339 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.005 local terms energy: -153.733132 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.262984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380227 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.083 local terms energy: -150.829022 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.397 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -577.427642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771203 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.122 local terms energy: -156.886019 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.468 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -562.544686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.042032 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.042 local terms energy: -147.044709 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.408 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -504.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732508 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.146 local terms energy: -124.466520 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -570.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362504 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -148.625416 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.683356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.824560 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.004 local terms energy: -166.508341 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -604.182978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271138 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.002 local terms energy: -162.282042 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -51.780 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.871085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133560 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -156.016308 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367392 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.043 local terms energy: -157.014364 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.404 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -585.975396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397449 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -156.486509 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -584.859027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233917 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.164 local terms energy: -154.296732 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.591 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -582.612965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752154 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.038 local terms energy: -152.003774 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -53.058 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -563.988333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465519 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.001 local terms energy: -148.229195 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -552.299394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610596 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.010 local terms energy: -135.507444 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -493.037058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618012 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.433 local terms energy: -143.427962 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.991531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011927 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.003 local terms energy: -164.179198 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.297931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558317 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.045 local terms energy: -165.439054 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -52.011 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -594.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861616 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.216 local terms energy: -156.250238 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -600.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516533 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.519861 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.122 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -577.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763642 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.132 local terms energy: -151.568238 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.780 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.397671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963285 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -161.852 Base-Backbone interact. energy: 1.296 local terms energy: -159.147358 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.752 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -571.204041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793926 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.122 local terms energy: -156.650539 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -556.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102867 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.212 local terms energy: -143.018139 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -558.269877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626933 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.002 local terms energy: -139.755932 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -500.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716916 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -135.598 Base-Backbone interact. energy: 0.319 local terms energy: -126.947911 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.837 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.288706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487463 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.000 local terms energy: -163.211504 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.102569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937656 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.156 local terms energy: -160.469123 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -51.065 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -603.716490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776205 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -161.571149 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -597.641601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824830 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.003 local terms energy: -167.710019 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -584.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775031 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.219 local terms energy: -160.957671 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.908 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -583.206104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464996 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.003 local terms energy: -157.194590 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -555.373662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695337 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.056 local terms energy: -137.861845 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -572.250587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499038 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -142.881100 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -555.277347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674020 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.589 local terms energy: -148.758682 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -482.589652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814214 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -136.702 Base-Backbone interact. energy: 2.790 local terms energy: -123.952267 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -610.450700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.653828 (E_RNA) where: Base-Base interactions energy: -451.292 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.360388 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -607.388820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480722 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.004 local terms energy: -164.612239 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.897 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -589.822488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952168 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.191698 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.926 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.671138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775118 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.004 local terms energy: -163.190503 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.328636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600169 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.321 local terms energy: -152.739718 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -576.712559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221461 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.048 local terms energy: -153.177717 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -580.222125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932644 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.334 local terms energy: -164.465976 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.464 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -559.025080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482083 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.124 local terms energy: -141.120601 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.457 (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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -553.581871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884211 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.013 local terms energy: -148.805222 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -494.620990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.620990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.635344 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -132.462 Base-Backbone interact. energy: 2.484 local terms energy: -120.270288 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -607.204866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405488 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.041 local terms energy: -163.492785 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.556 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.911778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064852 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.004 local terms energy: -157.318771 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -601.069606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200088 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.005 local terms energy: -157.545405 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -592.046653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543516 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -163.872621 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.070 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -590.635535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258852 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.165 local terms energy: -160.970679 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -572.229891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271515 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.360 local terms energy: -152.070632 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -49.512 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448489 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.002 local terms energy: -149.926935 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -567.897155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432664 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.122 local terms energy: -149.104203 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -495.441700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.232167 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.524 local terms energy: -127.094186 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -564.480386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045751 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.001 local terms energy: -146.783443 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.475756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.715581 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -168.892480 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.510613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770390 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.002 local terms energy: -163.274165 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -596.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279122 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.021 local terms energy: -162.000787 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -51.100 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.839901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320387 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -158.264611 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -50.923 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: 229 Temperature: 1.100000 Total energy: -583.683707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877552 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.123 local terms energy: -162.711286 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.015 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -570.192293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301763 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.005 local terms energy: -149.621009 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -571.292056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586035 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.045 local terms energy: -147.089306 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -563.744934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469726 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.001 local terms energy: -138.642945 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -44.729 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -512.892307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815870 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -143.128 Base-Backbone interact. energy: 0.026 local terms energy: -136.055439 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -558.625753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958082 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -163.651 Base-Backbone interact. energy: -1.237 local terms energy: -131.964557 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -46.727 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -609.136348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.206264 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.199708 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -598.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543472 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.004 local terms energy: -164.537400 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -601.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610327 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.003 local terms energy: -160.557074 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -596.255700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421751 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.005 local terms energy: -159.910696 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.459 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -577.344674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630691 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.004 local terms energy: -152.228156 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -584.024754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.024754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222442 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.000 local terms energy: -153.864009 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.407416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102491 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.017 local terms energy: -154.723521 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -566.372003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700690 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.591 local terms energy: -152.981900 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -569.591515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954622 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -148.033818 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -485.486910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668753 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.158 local terms energy: -125.802826 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -609.278171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512710 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.002 local terms energy: -166.550765 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.818 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206653 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.730925 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -594.109869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271686 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -167.841 Base-Backbone interact. energy: 2.214 local terms energy: -161.999881 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.518 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.004334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536155 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.164 local terms energy: -155.347280 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865624 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.138 local terms energy: -148.657013 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.155 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -579.165947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549418 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.001 local terms energy: -148.248771 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.871004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374931 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -155.842 Base-Backbone interact. energy: 0.656 local terms energy: -150.273548 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -575.768017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140908 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.000 local terms energy: -157.094549 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.929 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -558.756289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334270 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -139.639727 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -48.042 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -501.820810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290859 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -145.596 Base-Backbone interact. energy: 3.197 local terms energy: -118.035802 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.283720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.283720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400406 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.000 local terms energy: -168.535699 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.946 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: 232 Temperature: 0.950000 Total energy: -604.138943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167031 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.000 local terms energy: -163.217772 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789295 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.190 local terms energy: -162.045229 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.639 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633960 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.000 local terms energy: -164.325933 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.711 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -572.290266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811150 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.003 local terms energy: -147.978362 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.198636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347165 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.042 local terms energy: -155.272272 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -571.175534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641996 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.006 local terms energy: -149.904711 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.277 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -569.264932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887107 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -151.771029 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.291 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -563.058085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307206 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.211 local terms energy: -149.001882 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -491.227407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563071 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -138.871 Base-Backbone interact. energy: 1.226 local terms energy: -126.807677 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -618.708137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.708137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880685 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.001 local terms energy: -173.404964 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.742466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878624 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.876 local terms energy: -159.847544 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -605.101556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297766 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -166.868252 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -586.446800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833486 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.024 local terms energy: -154.009079 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.723 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -581.018299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104350 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.035 local terms energy: -150.996785 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.995 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -573.907912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324603 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -165.096 Base-Backbone interact. energy: 1.830 local terms energy: -154.663108 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -569.502433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660227 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.001 local terms energy: -152.772478 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -553.864547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248430 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.017 local terms energy: -140.490238 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -566.413781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539848 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.239 local terms energy: -144.961540 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -503.015822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.038148 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.080 local terms energy: -119.882933 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025666 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.001 local terms energy: -169.612695 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.254097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339486 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -168.551 Base-Backbone interact. energy: 1.306 local terms energy: -151.964894 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.077 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -596.110489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344546 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.006232 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -590.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962980 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.017 local terms energy: -167.039965 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.490153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083076 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.119 local terms energy: -153.731900 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.430845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568918 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.576 local terms energy: -157.022530 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -561.279564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556482 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.007 local terms energy: -149.121739 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -559.657682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056254 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.072415 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -500.991628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.843143 (E_RNA) where: Base-Base interactions energy: -381.540 where: short stacking energy: -139.074 Base-Backbone interact. energy: 0.202 local terms energy: -125.504693 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -559.206733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663117 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.001 local terms energy: -134.021838 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -51.365 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -606.714811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886959 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.000 local terms energy: -161.333467 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -611.977130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.977130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006624 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.000 local terms energy: -169.630670 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -604.549055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691812 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.001 local terms energy: -167.394836 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.372713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682235 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.122 local terms energy: -157.363181 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.850544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186003 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.001 local terms energy: -153.654581 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -577.166777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453428 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.003 local terms energy: -144.755733 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -566.172036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525058 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.246 local terms energy: -139.144940 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -559.238282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555370 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.002 local terms energy: -136.918809 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -522.264497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.264497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947122 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.454 local terms energy: -141.290067 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -547.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276324 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.004 local terms energy: -142.176194 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -617.979057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.979057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088968 (E_RNA) where: Base-Base interactions energy: -451.644 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.002 local terms energy: -166.443046 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -603.047126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158336 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.007 local terms energy: -162.772137 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -598.921343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.921343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603156 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.000 local terms energy: -167.338541 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.499 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -587.062611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134406 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.003 local terms energy: -155.398948 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -577.259959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575756 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.000 local terms energy: -145.485706 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -587.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726461 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.170 local terms energy: -160.489745 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -567.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470808 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.002 local terms energy: -147.515072 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.671 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -562.488738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746199 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.003 local terms energy: -141.618431 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -47.388 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -553.318737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466835 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.011 local terms energy: -136.240659 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -506.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689773 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -145.980 Base-Backbone interact. energy: 0.211 local terms energy: -128.438107 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -605.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496534 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.026 local terms energy: -165.043971 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.442 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.739425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851653 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -167.146917 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.134204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250333 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -154.759669 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049442 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.682962 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -579.534900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643320 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.000 local terms energy: -154.996820 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -575.051663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191336 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.165 local terms energy: -152.789682 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -566.964362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075661 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.023 local terms energy: -142.358388 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -560.642834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914434 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.003 local terms energy: -143.257527 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -558.688258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086728 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.034 local terms energy: -140.124469 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.923 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -499.522954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418691 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -132.702 Base-Backbone interact. energy: 1.784 local terms energy: -131.252002 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.716176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963947 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -171.492459 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -610.917201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.917201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005926 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -164.629295 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.628 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: 238 Temperature: 1.000000 Total energy: -605.024784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098480 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.280 local terms energy: -166.404447 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.757 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.891778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958295 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.238 local terms energy: -164.390346 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.475833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907603 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.005 local terms energy: -160.644524 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.518965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726312 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.002 local terms energy: -151.965212 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -578.606956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928938 (E_RNA) where: Base-Base interactions energy: -427.236 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.004 local terms energy: -151.688981 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -558.978018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185502 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.218 local terms energy: -133.105722 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -558.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761370 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.064 local terms energy: -143.191368 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.409 (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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -492.991940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388606 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -143.612 Base-Backbone interact. energy: 2.416 local terms energy: -130.996118 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 5.397 (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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -623.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.730243 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.125 local terms energy: -171.035934 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265463 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.000 local terms energy: -165.437755 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.729681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967946 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.282 local terms energy: -163.347784 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.490 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -599.734443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803694 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.964531 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -582.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389534 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.007 local terms energy: -158.833878 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.526008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926807 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.010 local terms energy: -150.345015 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -564.969793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278777 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.921701 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -544.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900318 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.060 local terms energy: -131.872745 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -553.646929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333701 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -158.385 Base-Backbone interact. energy: 0.140 local terms energy: -144.435251 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -495.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810474 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -134.141 Base-Backbone interact. energy: -0.341 local terms energy: -125.190875 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 4.858 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -599.974411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070282 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.002 local terms energy: -157.148851 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -609.561063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627882 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.001 local terms energy: -160.133441 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.809034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080930 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.000 local terms energy: -164.374304 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -586.824394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236884 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.002 local terms energy: -156.200827 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980371 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -153.195616 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.605558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917303 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.284 local terms energy: -158.901896 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -547.763866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979301 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.057 local terms energy: -134.311833 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -557.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393474 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.001 local terms energy: -151.260080 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -554.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976161 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.013 local terms energy: -144.012974 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -48.354 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -479.113594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.113594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276442 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.783 local terms energy: -131.985251 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.151431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246794 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.001 local terms energy: -164.266535 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.143 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -608.308518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450784 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.042 local terms energy: -165.442071 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.522 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.481051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747796 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.005 local terms energy: -165.189451 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.731 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: 241 Temperature: 1.050000 Total energy: -583.898753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286667 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.401970 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.388 (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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -598.477341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166242 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.002 local terms energy: -154.515082 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.489 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -571.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217472 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.001 local terms energy: -153.269488 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -560.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869820 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.087 local terms energy: -143.497021 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -44.611 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -570.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580981 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.007 local terms energy: -153.636899 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -556.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862619 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.012 local terms energy: -139.766004 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.777 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -488.797596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225003 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -137.741 Base-Backbone interact. energy: -1.377 local terms energy: -123.143916 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -40.111 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.176020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.368059 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -169.790206 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.599096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952789 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.001 local terms energy: -165.277480 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.515286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605703 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.843435 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -592.008926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217207 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.000 local terms energy: -162.413194 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.604039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814803 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.676891 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.279 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: 242 Temperature: 1.150000 Total energy: -575.907781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406200 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.003 local terms energy: -146.884300 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -569.280436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871065 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.043 local terms energy: -135.799477 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -540.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890860 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.286 local terms energy: -140.391436 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -42.877 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: 242 Temperature: 1.300000 Total energy: -556.745336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000661 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.454 local terms energy: -136.390113 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.675 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -472.111993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.111993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533875 (E_RNA) where: Base-Base interactions energy: -351.343 where: short stacking energy: -134.952 Base-Backbone interact. energy: -1.154 local terms energy: -123.037608 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -606.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187370 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.002 local terms energy: -166.197557 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.086 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -608.704394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808662 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -163.788130 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -51.295 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -596.716776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962225 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.415933 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.245 (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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.563157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938667 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.335 local terms energy: -147.180010 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -598.271155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710187 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.044 local terms energy: -168.551486 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -52.006 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -569.885181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200458 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.126 local terms energy: -157.423685 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -568.019579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717417 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.002 local terms energy: -147.367132 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -570.974748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298975 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.569126 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.186 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: 243 Temperature: 1.300000 Total energy: -538.299526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396429 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.013 local terms energy: -138.640651 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -497.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.176976 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -128.555 Base-Backbone interact. energy: 2.526 local terms energy: -133.666891 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.625 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.458313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.458313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628183 (E_RNA) where: Base-Base interactions energy: -451.422 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.125 local terms energy: -159.080518 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.967477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.967477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433681 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.001 local terms energy: -161.544848 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095431 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.003 local terms energy: -158.903392 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -587.441057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911366 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.576 local terms energy: -155.348917 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.658 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767720 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.004 local terms energy: -158.167062 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.369 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -589.459143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997879 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.160 local terms energy: -157.497276 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -574.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033606 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -145.051187 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.932 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -560.997977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449099 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.001 local terms energy: -150.661382 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -556.501319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883660 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -154.924 Base-Backbone interact. energy: 0.299 local terms energy: -144.450247 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.176 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -479.188032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.188032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.964213 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.705 local terms energy: -129.531035 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 1.776 (S_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: -606.257795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550864 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.000 local terms energy: -170.185578 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -610.926458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105540 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -171.817956 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -594.053332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107643 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.002 local terms energy: -148.827357 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.365 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -600.746324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890990 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.004 local terms energy: -159.245006 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -584.375340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570131 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.002 local terms energy: -155.081355 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -583.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725448 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.002 local terms energy: -153.995467 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.775 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: 245 Temperature: 1.200000 Total energy: -564.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803850 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.007 local terms energy: -146.170774 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.021 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -561.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761222 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.017 local terms energy: -145.469997 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -561.535179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746226 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -137.988721 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.211 (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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -491.387006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637521 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.650 local terms energy: -123.443251 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -616.543679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956796 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.006 local terms energy: -171.833585 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -52.102 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.238622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285839 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.002 local terms energy: -167.174188 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.926 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -602.302328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.302328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498707 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -160.890273 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.488 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -595.246869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826688 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.002 local terms energy: -162.572539 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -52.628 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -597.724623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160578 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.006 local terms energy: -147.981699 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -579.920446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470609 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -156.520595 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -557.571770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029771 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.293 local terms energy: -157.191888 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.151280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.151280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425085 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -138.554407 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -560.218029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967171 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -143.229093 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -478.101758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.402564 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.633 local terms energy: -128.030083 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017432 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.003 local terms energy: -165.699993 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -601.304723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497177 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.003 local terms energy: -163.332592 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.727 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: 247 Temperature: 1.000000 Total energy: -596.796952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148726 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.000 local terms energy: -165.089392 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.705 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -596.921890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585791 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.001 local terms energy: -162.431397 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.183 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: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -581.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162078 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.260913 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -586.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967688 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.005 local terms energy: -160.290070 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -560.459372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730637 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.303 local terms energy: -153.061747 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.031 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: 247 Temperature: 1.250000 Total energy: -569.749430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.114451 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -142.577709 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.275 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -558.537429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774458 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -159.161 Base-Backbone interact. energy: 0.018 local terms energy: -148.357623 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.448 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -474.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310862 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -137.255 Base-Backbone interact. energy: 4.957 local terms energy: -115.849578 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -615.443900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.443900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525169 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.581450 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -605.906283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151757 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.003 local terms energy: -167.423702 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.109 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -607.126746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382730 (E_RNA) where: Base-Base interactions energy: -449.738 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.001 local terms energy: -157.643963 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -595.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.852514 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.418675 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.410 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.660627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066136 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.009 local terms energy: -157.148220 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -590.924850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027235 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.123 local terms energy: -158.858577 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -566.671279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839500 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.042 local terms energy: -137.027723 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -568.324888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534361 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.001 local terms energy: -160.095191 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -565.635108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366884 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.002 local terms energy: -150.399502 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.193 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -469.745794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676389 (E_RNA) where: Base-Base interactions energy: -363.988 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.654 local terms energy: -111.034497 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 5.931 (S_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: 249 Temperature: 0.900000 Total energy: -612.985960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449230 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.015 local terms energy: -169.404928 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.868 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -603.437126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831846 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.000 local terms energy: -163.762537 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.190 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: 249 Temperature: 1.000000 Total energy: -601.935874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210097 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.080279 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683837 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.011 local terms energy: -153.167523 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.432 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.204427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454038 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.003 local terms energy: -156.418222 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -587.267551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370130 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.301 local terms energy: -154.305344 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.674 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -560.594430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158126 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.003 local terms energy: -142.322308 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.426 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: 249 Temperature: 1.250000 Total energy: -562.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962406 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.002 local terms energy: -140.272383 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.260 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -555.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113713 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.006 local terms energy: -146.385470 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.846 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -484.317301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.380929 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.637 local terms energy: -121.973373 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.163603 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.000 local terms energy: -170.757638 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.306706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.489456 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.002 local terms energy: -162.465888 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.037 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -593.849276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440021 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.027 local terms energy: -160.981479 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -594.250558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.428871 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.001 local terms energy: -159.178678 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -49.139 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.036329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214490 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.001 local terms energy: -167.903316 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.901 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -579.730718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068667 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.115 local terms energy: -146.453737 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -565.244960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531556 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.008 local terms energy: -131.843450 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -46.505 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -563.920705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350689 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -142.843445 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -555.777308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065784 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.001 local terms energy: -151.534499 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.929 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -477.277206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.277206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366451 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -129.884 Base-Backbone interact. energy: 4.156 local terms energy: -119.429337 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.211095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.211095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350238 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -168.768307 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -51.366 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.184441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352612 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.001 local terms energy: -166.611882 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -594.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658504 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -157.987042 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.752 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.235679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382243 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -151.888280 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.603 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959465 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -170.141 Base-Backbone interact. energy: 0.105 local terms energy: -157.198856 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.953520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201902 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.001 local terms energy: -150.544778 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.526749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888949 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.001 local terms energy: -149.384760 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -566.617399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090282 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.280 local terms energy: -150.609435 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -47.398 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -556.352541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767889 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.123 local terms energy: -152.839420 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.668 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -487.817448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.817448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175320 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.347 local terms energy: -118.591662 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.004066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405470 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.000 local terms energy: -165.125581 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.928 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853413 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -166.276089 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.681938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783946 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.020 local terms energy: -154.325942 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.324128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364633 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.748453 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.296702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311612 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.123 local terms energy: -154.684905 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -586.061410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.061410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154173 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.164 local terms energy: -158.865493 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -565.880489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.045612 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.301 local terms energy: -141.753256 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -571.207376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642141 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -147.390034 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.651 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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -558.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083880 (E_RNA) where: Base-Base interactions energy: -410.117 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.000 local terms energy: -148.966107 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.567 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -493.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.889655 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -134.485 Base-Backbone interact. energy: -1.082 local terms energy: -130.787072 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035191 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.001 local terms energy: -163.733191 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.801453 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.003 local terms energy: -153.515337 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568020 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -158.252435 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -577.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222382 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.221810 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.780 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.392043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519897 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -166.873 Base-Backbone interact. energy: 1.757 local terms energy: -147.823509 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.143400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349579 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.006 local terms energy: -149.922798 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -557.044712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691798 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.009 local terms energy: -142.776460 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.527 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -571.456475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123825 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.007 local terms energy: -159.417085 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -551.001808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265029 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.001 local terms energy: -135.610468 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -488.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476196 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -142.900 Base-Backbone interact. energy: 2.988 local terms energy: -118.711895 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.490929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640759 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.029 local terms energy: -166.950827 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -595.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443462 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.122 local terms energy: -163.268394 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.482715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573804 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.000 local terms energy: -165.572949 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.019 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -591.857754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263338 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.021 local terms energy: -157.702326 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -584.721881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236886 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -168.195 Base-Backbone interact. energy: 0.022 local terms energy: -158.612660 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.841891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976279 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -146.484049 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -586.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837194 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.022 local terms energy: -149.326684 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -553.877985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304201 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.008 local terms energy: -146.120609 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -553.146043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264458 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.011 local terms energy: -144.463952 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -505.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281666 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.112 local terms energy: -125.940358 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.662 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.461032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.610848 (E_RNA) where: Base-Base interactions energy: -446.862 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.003 local terms energy: -165.746267 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.772821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075285 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.426 local terms energy: -169.244631 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.269510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370845 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.129 local terms energy: -162.903322 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -587.447566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988367 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.167629 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.980 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -578.804200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119865 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.010 local terms energy: -147.954311 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.076763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322872 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.005 local terms energy: -159.230367 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.431877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680502 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.022 local terms energy: -152.359291 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -571.553700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941737 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -142.362965 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.362689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513021 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.028 local terms energy: -144.388511 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.620 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -495.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.886524 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -136.101 Base-Backbone interact. energy: 1.572 local terms energy: -135.496224 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.039 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783730 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.003 local terms energy: -164.109139 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -591.952431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308770 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.072 local terms energy: -160.313369 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.097832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169811 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.782027 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -601.865652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321322 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -170.721 Base-Backbone interact. energy: 1.104 local terms energy: -161.865549 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.758465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988683 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.000 local terms energy: -148.532932 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.549 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -576.384029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574826 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.002 local terms energy: -153.745806 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -571.750787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995781 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.001 local terms energy: -143.335934 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.024 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -571.354294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847809 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -156.730676 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.084 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -544.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751411 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.773 local terms energy: -131.894259 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -48.544 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -482.715880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.715880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611384 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -143.149 Base-Backbone interact. energy: 2.746 local terms energy: -113.624349 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.144588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.144588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298633 (E_RNA) where: Base-Base interactions energy: -449.086 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.283 local terms energy: -164.929602 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.927 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.234886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430244 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.000 local terms energy: -163.617517 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -580.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400853 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.015 local terms energy: -155.332778 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.112686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525214 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.189829 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.086 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.924015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014699 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.002 local terms energy: -156.681293 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.049240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.049240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510869 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.002 local terms energy: -148.495215 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.883076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172072 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.577 local terms energy: -149.236246 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.049 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -568.586270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993547 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.011 local terms energy: -148.699896 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -548.109544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654994 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.024 local terms energy: -130.210268 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -509.389106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474999 (E_RNA) where: Base-Base interactions energy: -365.458 where: short stacking energy: -140.010 Base-Backbone interact. energy: 1.638 local terms energy: -146.655691 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.555331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808219 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.000 local terms energy: -167.165954 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.270160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482859 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.577 local terms energy: -167.461713 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.647 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -589.219764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402741 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.002 local terms energy: -159.187373 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.673582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978201 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.042 local terms energy: -161.683420 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -595.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506769 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -164.546535 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -52.078 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.530657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987068 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.130442 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -565.459754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947062 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -142.750526 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -553.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819021 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.126 local terms energy: -147.338315 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -493.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744157 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -129.663 Base-Backbone interact. energy: 2.698 local terms energy: -133.773668 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -536.118355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048234 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -148.762 Base-Backbone interact. energy: 0.517 local terms energy: -144.900833 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.973052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112528 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.423833 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.186211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219811 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -168.680301 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.634 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -587.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388788 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.003 local terms energy: -153.699160 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.946 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.965755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423300 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.002 local terms energy: -163.244772 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -578.692280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918818 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.014 local terms energy: -153.954309 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.975 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -565.919139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282322 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.000 local terms energy: -142.326235 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -574.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090096 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.003 local terms energy: -147.829196 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -572.722055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998881 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.014 local terms energy: -149.401274 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -478.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.577949 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -135.049 Base-Backbone interact. energy: 0.679 local terms energy: -112.244714 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 1.580 (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: 259 Temperature: 1.350000 Total energy: -546.419420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680726 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.167 local terms energy: -142.963457 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.265 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -611.265898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.265898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433108 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.001 local terms energy: -171.341542 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -50.460 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.146113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622793 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.005 local terms energy: -167.727884 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -51.152 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.396721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584375 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.003 local terms energy: -162.010040 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -586.968373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065615 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.053 local terms energy: -157.457667 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -52.146 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: 260 Temperature: 1.100000 Total energy: -574.870917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.870917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477242 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.589 local terms energy: -155.840156 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -578.475214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816528 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.463 local terms energy: -155.762063 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -563.578859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015808 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.168 local terms energy: -145.687736 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -558.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.597717 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.006 local terms energy: -144.691758 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.992 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -548.239764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798832 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.042 local terms energy: -143.244610 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.234766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.677232 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -129.319 Base-Backbone interact. energy: 1.968 local terms energy: -124.267816 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -613.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.500550 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.000 local terms energy: -168.392960 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.349314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640173 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.001 local terms energy: -169.905254 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.257775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637043 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.778692 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -565.792550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110406 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.001 local terms energy: -144.138693 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -584.192417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849387 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.124 local terms energy: -151.517750 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.029 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -576.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966287 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.639 local terms energy: -141.898599 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.105 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -571.929873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381819 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -163.041 Base-Backbone interact. energy: 0.900 local terms energy: -147.528090 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.200 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.867245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.867245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034355 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.001 local terms energy: -145.284073 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -557.004894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722386 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.463 local terms energy: -158.432990 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -48.138 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -478.921965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525155 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -131.958 Base-Backbone interact. energy: 2.159 local terms energy: -111.813372 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -33.447 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -611.054412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.054412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.174878 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.006 local terms energy: -167.828509 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910308 (E_RNA) where: Base-Base interactions energy: -447.952 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.957123 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.801 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: 262 Temperature: 1.000000 Total energy: -599.478023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524231 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.699682 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -582.843313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.843313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883914 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.001 local terms energy: -157.119627 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435203 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.031 local terms energy: -157.913584 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -575.924472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002193 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.003 local terms energy: -154.014058 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.567042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770923 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -159.107 Base-Backbone interact. energy: 0.166 local terms energy: -151.348342 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -563.602645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732087 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.001 local terms energy: -149.887008 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.378 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -552.632868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131909 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.004 local terms energy: -140.054858 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -478.632014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349302 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.534 local terms energy: -115.211234 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -616.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135253 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.008 local terms energy: -168.349053 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -595.383559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508141 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.002 local terms energy: -167.744078 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.020802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563338 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.042 local terms energy: -165.609416 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -581.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361612 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.002 local terms energy: -147.230064 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -588.982339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192550 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -161.396777 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -575.344344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597248 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.414 local terms energy: -154.073852 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -557.871381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.871381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100640 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.045 local terms energy: -152.391575 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -569.466845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633174 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.000 local terms energy: -135.383032 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.520 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: 263 Temperature: 1.300000 Total energy: -555.234569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010374 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.012 local terms energy: -142.862943 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -503.509078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.577696 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -140.543 Base-Backbone interact. energy: 2.756 local terms energy: -131.919385 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -606.005139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187283 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.002 local terms energy: -160.970258 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093893 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -163.104134 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031065 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.001 local terms energy: -155.685668 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.745 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -581.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372700 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.046 local terms energy: -155.370070 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -593.025914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252936 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -167.258 Base-Backbone interact. energy: 1.490 local terms energy: -163.072648 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -52.585 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.570728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891783 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -139.826743 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -570.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977652 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.047 local terms energy: -159.658499 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.718 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: 264 Temperature: 1.250000 Total energy: -559.627224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.627224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470074 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.001 local terms energy: -151.387307 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -550.413342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898165 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -155.808 Base-Backbone interact. energy: 1.161 local terms energy: -147.333655 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.211 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -477.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.504022 (E_RNA) where: Base-Base interactions energy: -355.972 where: short stacking energy: -125.118 Base-Backbone interact. energy: 0.279 local terms energy: -121.811242 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -33.305 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.706607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867568 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.013 local terms energy: -166.985419 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.901 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: 265 Temperature: 0.950000 Total energy: -600.323309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528496 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.007 local terms energy: -160.528397 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.033 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: 265 Temperature: 1.000000 Total energy: -602.400795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.669496 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.233899 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.729 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -593.655105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854268 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.003 local terms energy: -158.858744 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -586.135005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700067 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.005 local terms energy: -156.528034 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -576.921050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551308 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -154.097171 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017378 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -140.781577 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.929 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -556.603925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.603925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726884 (E_RNA) where: Base-Base interactions energy: -402.332 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.001 local terms energy: -154.394172 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -550.982873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793602 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.146 local terms energy: -147.222046 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.088 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -494.479678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.479678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041750 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -149.974 Base-Backbone interact. energy: 2.030 local terms energy: -118.222203 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.112891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.112891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549042 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.005 local terms energy: -167.058295 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -599.495625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634839 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.001 local terms energy: -158.431679 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.813767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163732 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.243 local terms energy: -167.016438 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.218 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -599.999602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144137 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.042 local terms energy: -162.004596 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -574.400354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712191 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.043 local terms energy: -153.269968 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -48.161 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.032036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125339 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.496459 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -562.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029636 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.007 local terms energy: -151.560866 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -46.284 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -552.685203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933233 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.006 local terms energy: -134.280904 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393866 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.114 local terms energy: -114.679937 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -33.077 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -548.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849078 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.009 local terms energy: -147.285336 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -48.431 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.196620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382372 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.557655 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.770 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -603.618440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878262 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.324922 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -53.006 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -590.812849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040800 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.003 local terms energy: -157.104258 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.660 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: 267 Temperature: 1.050000 Total energy: -599.415415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763112 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.003 local terms energy: -164.641204 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.036 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -591.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250338 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.002 local terms energy: -153.743318 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -563.431647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684934 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.286 local terms energy: -137.611777 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -566.307542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905089 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.123 local terms energy: -147.080655 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -529.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396164 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.976 local terms energy: -129.411022 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -549.878638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638886 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.006 local terms energy: -145.055374 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.726 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -551.921810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497603 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.049 local terms energy: -144.383737 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.450244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651617 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.787053 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.926118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.065303 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.002 local terms energy: -160.773591 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -49.670 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: 268 Temperature: 1.000000 Total energy: -596.407388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617785 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.002 local terms energy: -161.064206 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -591.422142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576502 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.156 local terms energy: -153.832804 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.496 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -585.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767862 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -155.200337 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158396 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.065 local terms energy: -143.435574 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -581.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806482 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.007 local terms energy: -155.086307 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -510.378324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.378324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.732827 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -140.059 Base-Backbone interact. energy: 3.051 local terms energy: -127.259495 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -550.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224783 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.124 local terms energy: -140.484757 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -554.765850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118348 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.018 local terms energy: -141.280498 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -620.008436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.008436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.272683 (E_RNA) where: Base-Base interactions energy: -449.703 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.001 local terms energy: -170.568990 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -609.154061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.389016 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.000 local terms energy: -171.267204 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -594.871474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319230 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.584 local terms energy: -157.562150 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -588.391337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508600 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.287 local terms energy: -152.014871 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845385 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.239 local terms energy: -153.124133 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -587.808616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342581 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.244 local terms energy: -153.397351 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.174 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -558.473352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754050 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.007 local terms energy: -143.140700 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -48.244 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -560.242605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624240 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.226 local terms energy: -146.750820 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -502.763656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.276857 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.355 local terms energy: -132.484807 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -552.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302363 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.001 local terms energy: -133.480870 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.068327 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.399714 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597301 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.001 local terms energy: -159.538901 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.120 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.623737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730087 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -155.634808 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.007538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389573 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.238 local terms energy: -154.986308 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.260 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -589.184455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275642 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.001 local terms energy: -160.592490 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -580.355179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088689 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.125 local terms energy: -156.624743 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -558.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.309641 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.088 local terms energy: -137.812215 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -531.571741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124302 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.128 local terms energy: -136.557479 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -553.783309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376079 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.002 local terms energy: -137.497957 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -46.635 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -503.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995609 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -133.913 Base-Backbone interact. energy: 1.065 local terms energy: -125.950151 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -41.959 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.395918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.833993 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.042 local terms energy: -172.434163 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.683 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.488217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.488217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931866 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.123 local terms energy: -159.863902 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.038 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -601.634626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886877 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.004 local terms energy: -164.470713 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -607.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270918 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.000 local terms energy: -166.661604 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299513 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -172.395 Base-Backbone interact. energy: 0.644 local terms energy: -157.089734 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -588.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094248 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.001 local terms energy: -163.497035 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -561.189379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484723 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.008 local terms energy: -141.560745 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -553.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949882 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.076 local terms energy: -144.461634 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.337030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615597 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.001 local terms energy: -138.736520 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.007 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -495.235105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.235105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526316 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.074 local terms energy: -129.158645 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -619.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.419404 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.123 local terms energy: -176.671332 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -606.499998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620445 (E_RNA) where: Base-Base interactions energy: -448.476 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.000 local terms energy: -158.144378 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -588.253498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509838 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.239 local terms energy: -157.215835 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -589.998029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032957 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.005 local terms energy: -153.621588 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.135349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518716 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.022 local terms energy: -157.102314 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.508699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641395 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.000 local terms energy: -154.886252 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -561.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973490 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.003 local terms energy: -140.386034 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.720 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -551.389783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444462 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.012 local terms energy: -134.222031 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.610 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -531.755990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384519 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.123 local terms energy: -135.035410 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.420 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -471.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869091 (E_RNA) where: Base-Base interactions energy: -354.427 where: short stacking energy: -138.614 Base-Backbone interact. energy: 0.136 local terms energy: -124.578587 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 7.025 (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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -616.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500472 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.000 local terms energy: -176.272445 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -52.499 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: 273 Temperature: 0.950000 Total energy: -602.003686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064339 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.004 local terms energy: -162.337252 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.086139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366023 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.004 local terms energy: -162.655336 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -590.268310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321060 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.002 local terms energy: -155.329864 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.777613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005905 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.003 local terms energy: -152.083528 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.044 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198410 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.002 local terms energy: -149.588917 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.439846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552436 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.000 local terms energy: -146.726002 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.132 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -558.290886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528050 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.026 local terms energy: -141.685091 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -541.578581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126341 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -157.610 Base-Backbone interact. energy: 2.267 local terms energy: -137.181611 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.278 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -475.696962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518851 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.019 local terms energy: -124.884797 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846197 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.002 local terms energy: -168.313708 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.301506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487292 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.001 local terms energy: -166.886947 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -592.757530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388068 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -161.813 Base-Backbone interact. energy: 2.301 local terms energy: -167.511025 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.086 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -586.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473474 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.045 local terms energy: -155.438225 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.399 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.458993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978146 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -157.167911 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.073689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389461 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.002 local terms energy: -161.089392 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -590.716406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058795 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.013 local terms energy: -153.873301 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.472 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -559.574436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992666 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.048 local terms energy: -141.556291 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -51.550 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -558.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274672 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.001 local terms energy: -141.935349 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.484 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -490.065130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.065130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.581439 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.603 local terms energy: -143.307022 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 6.516 (S_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: 275 Temperature: 0.900000 Total energy: -609.546550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645165 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.123 local terms energy: -164.923589 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.719 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.317134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832830 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.001 local terms energy: -161.623309 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.224992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760872 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.238 local terms energy: -161.221422 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.487 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -596.698174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817346 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.736249 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -570.221809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628591 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.254461 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -45.448 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.786611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962251 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.002 local terms energy: -153.160905 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.491 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -577.480987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014339 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.001 local terms energy: -154.549250 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -552.103348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466548 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.010 local terms energy: -147.522495 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.880 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: 275 Temperature: 1.300000 Total energy: -565.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405594 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.002 local terms energy: -150.832224 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.858 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -517.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599818 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.579 local terms energy: -124.870968 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.465 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.910835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012164 (E_RNA) where: Base-Base interactions energy: -449.713 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.000 local terms energy: -164.298574 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.875 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: 276 Temperature: 0.950000 Total energy: -604.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422740 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.211 local terms energy: -154.542533 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.881 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: 276 Temperature: 1.000000 Total energy: -593.452690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688168 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.987698 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.091 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -588.568317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745627 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -154.701626 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.479 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: 276 Temperature: 1.100000 Total energy: -579.097316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.939071 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -164.752 Base-Backbone interact. energy: 1.550 local terms energy: -151.802070 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.511 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -583.198520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466616 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.042 local terms energy: -159.701297 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -568.891011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064847 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.316 local terms energy: -150.651777 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -571.827397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359716 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.000 local terms energy: -143.218925 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.886 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -556.449894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839004 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.001 local terms energy: -146.139925 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -559.978870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725131 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.000 local terms energy: -151.770904 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -51.696 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.102173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291488 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.001 local terms energy: -175.889308 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.827078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041030 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.002 local terms energy: -166.211656 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178207 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.000 local terms energy: -163.666779 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.191 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.148341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661763 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.001 local terms energy: -154.039704 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -590.012871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284673 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.002 local terms energy: -159.443686 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -582.477332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784149 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.520470 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -572.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491562 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.618 local terms energy: -148.078503 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -562.920412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324238 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.010 local terms energy: -148.622586 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.407 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -553.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349162 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.002 local terms energy: -144.587331 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -560.591548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.295471 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.002 local terms energy: -146.643389 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.130 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -620.470524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.470524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.685998 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.326432 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.802 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: 278 Temperature: 0.950000 Total energy: -606.718283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986133 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.004 local terms energy: -167.367808 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.807 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.403619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647584 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.160 local terms energy: -159.358441 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -589.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361276 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.002 local terms energy: -156.724817 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -585.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234629 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.534568 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.285 (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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -582.661491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874388 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -152.728281 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.397 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -553.191811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904490 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.061 local terms energy: -145.389578 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -45.581 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.957474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884141 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.001 local terms energy: -147.453664 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -565.038495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628345 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.007 local terms energy: -149.361639 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -547.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180341 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.001 local terms energy: -145.544613 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -615.645300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876940 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.004 local terms energy: -169.965605 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -51.714 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.736973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202662 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.161 local terms energy: -161.196766 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.829860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981382 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.002 local terms energy: -166.751579 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.710729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930630 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.002 local terms energy: -161.785829 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.672 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -585.048052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324457 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -152.882210 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -579.321310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591164 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -157.693627 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.042072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387570 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.140 local terms energy: -150.529131 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -566.286118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796089 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.008 local terms energy: -137.813690 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -556.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900443 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.004 local terms energy: -138.737023 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -531.479971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642241 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.017 local terms energy: -123.335507 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652977 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.000 local terms energy: -158.961944 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -610.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579022 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.000 local terms energy: -170.500389 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.991 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.385809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530465 (E_RNA) where: Base-Base interactions energy: -440.207 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.000 local terms energy: -162.323573 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.537 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -591.709864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930647 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.004 local terms energy: -152.821318 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -587.611703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745651 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.092 local terms energy: -159.976456 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.076 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.142718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304366 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.158 local terms energy: -155.876808 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -572.558273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982688 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.053 local terms energy: -147.931458 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -568.982176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695557 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.211 local terms energy: -145.294199 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.713 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -550.400705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608951 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.124 local terms energy: -130.667813 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -548.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506536 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -155.667 Base-Backbone interact. energy: 3.136 local terms energy: -147.370271 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.979 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.890851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280879 (E_RNA) where: Base-Base interactions energy: -449.264 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.043 local terms energy: -156.387055 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -608.233033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409793 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.001 local terms energy: -160.003324 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.804 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098440 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -162.102346 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.764841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965532 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.002 local terms energy: -149.966930 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -590.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368951 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.253 local terms energy: -159.611506 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.509408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887027 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -152.249146 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.307 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -569.373921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798953 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.003 local terms energy: -151.437178 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.172131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774539 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.009 local terms energy: -136.975347 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -49.011 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -561.211494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494875 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.287 local terms energy: -143.384826 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -536.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302667 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.006 local terms energy: -128.390983 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.713161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873582 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.005 local terms energy: -168.409965 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.346 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: 282 Temperature: 0.950000 Total energy: -600.415189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642720 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -162.186380 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -598.535067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645937 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -159.954284 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.033 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -594.315361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431530 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.006 local terms energy: -160.999580 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -587.432028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600798 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -166.376887 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -583.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668301 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.041 local terms energy: -158.702120 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -567.664984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784317 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.004 local terms energy: -149.037505 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -44.941 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -561.416433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450601 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.292 local terms energy: -147.441315 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -543.888814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259239 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.004 local terms energy: -136.336517 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -548.070237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343472 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.003 local terms energy: -137.391105 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.408 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988224 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.003 local terms energy: -166.405296 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.175 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: 283 Temperature: 0.950000 Total energy: -602.839475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995215 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.001 local terms energy: -159.574807 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -587.267242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613782 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.430796 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.657 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -591.450436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727174 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.039 local terms energy: -162.925946 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.331660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583359 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.291 local terms energy: -150.558254 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.265 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -562.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139274 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.002 local terms energy: -140.453253 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.308 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -578.419988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089656 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.002 local terms energy: -151.671701 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -567.084554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.295981 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.001 local terms energy: -147.091782 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -562.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100344 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.002 local terms energy: -140.197657 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -541.873086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399287 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.005 local terms energy: -131.791470 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -49.261 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -609.110108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523738 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.413 local terms energy: -165.942208 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.081 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298360 (E_RNA) where: Base-Base interactions energy: -450.303 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.017 local terms energy: -146.978457 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -601.414615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510915 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.001 local terms energy: -165.596386 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -588.843290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306802 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.001 local terms energy: -156.336868 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -579.161648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401997 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.000 local terms energy: -148.433989 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -48.254 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -578.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489116 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.005 local terms energy: -152.348829 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.013456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383529 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.216 local terms energy: -141.446763 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -571.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410603 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.143121 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.920 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -561.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348691 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.045 local terms energy: -141.754880 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -536.570727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806949 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.062 local terms energy: -133.467686 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.444 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: 285 Temperature: 0.900000 Total energy: -611.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882298 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.006 local terms energy: -169.566353 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.691615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822846 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -168.452408 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -592.614828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870408 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.031 local terms energy: -154.635917 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.835578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151502 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.002 local terms energy: -156.346157 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.865060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059694 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.000 local terms energy: -151.397859 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -573.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219197 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.042 local terms energy: -161.178057 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687389 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.122 local terms energy: -139.450955 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -568.382777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745895 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.000 local terms energy: -143.882034 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.846 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -545.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796067 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.776 local terms energy: -148.484456 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -540.897206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.897206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057758 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.019 local terms energy: -131.963362 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -47.181 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.024114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.168977 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.047973 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.103 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -600.054320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257374 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.002 local terms energy: -173.469932 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916946 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.102104 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.674 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: 286 Temperature: 1.050000 Total energy: -584.312615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007944 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -149.281912 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.860 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.734790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065366 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.003 local terms energy: -157.024121 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.616521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878174 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.002 local terms energy: -151.023374 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -565.448647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954398 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.174 local terms energy: -154.248270 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182088 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.239 local terms energy: -142.105876 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.142 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: 286 Temperature: 1.300000 Total energy: -551.824461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194663 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.003 local terms energy: -151.741092 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -531.102212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687163 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.013 local terms energy: -127.084640 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.255492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794488 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.238 local terms energy: -174.389339 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -603.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733008 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.002 local terms energy: -163.598137 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.857 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -595.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858473 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.000 local terms energy: -164.926175 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -573.139166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572250 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -160.006 Base-Backbone interact. energy: 1.691 local terms energy: -145.949836 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -582.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584559 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.002 local terms energy: -161.135892 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -572.678315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896339 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.001 local terms energy: -149.748186 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.141 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: 287 Temperature: 1.200000 Total energy: -564.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035706 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.001 local terms energy: -138.598765 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -554.687616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860135 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -161.899 Base-Backbone interact. energy: 0.721 local terms energy: -140.871970 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.173 (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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -558.210409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434577 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.002 local terms energy: -146.054117 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -556.514260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598990 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.010 local terms energy: -145.682942 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.835 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986567 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.329659 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.311 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.691758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787880 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -159.723584 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.550464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714921 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.002 local terms energy: -158.795349 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.752 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -579.482421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.482421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174995 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.003 local terms energy: -156.599221 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.238 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -585.971759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283137 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -150.936808 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.174 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -578.805234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.172712 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.012 local terms energy: -157.161570 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.116 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -563.593294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080478 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.001 local terms energy: -135.422366 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -569.136126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849310 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.002 local terms energy: -152.949075 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -560.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319602 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.004 local terms energy: -150.810643 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -546.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798134 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.011 local terms energy: -136.688777 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262465 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.000 local terms energy: -168.177466 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -597.405502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371391 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.042 local terms energy: -164.589463 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -597.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334859 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.002 local terms energy: -165.337674 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -582.125412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340048 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.006 local terms energy: -151.653103 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.757372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021783 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -156.401618 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -579.297311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512282 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.211 local terms energy: -151.157431 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.556 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -560.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984738 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.003 local terms energy: -136.149770 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -571.334520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766953 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.001 local terms energy: -140.978794 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.941 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: 289 Temperature: 1.300000 Total energy: -555.273867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214694 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.075 local terms energy: -148.769452 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -552.386574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514042 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.183 local terms energy: -143.035532 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -46.490 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -610.583572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.583572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841611 (E_RNA) where: Base-Base interactions energy: -445.712 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.000 local terms energy: -165.781569 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.258 (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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -609.999284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.999284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394672 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.000 local terms energy: -165.274741 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.423 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -596.727202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905858 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.124 local terms energy: -160.830753 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.854467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991183 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.002 local terms energy: -155.582270 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -586.136348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522606 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.001 local terms energy: -147.297306 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702144 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.002 local terms energy: -161.956669 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.101 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.986092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283876 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.006 local terms energy: -155.317700 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -563.585837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146921 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.001 local terms energy: -153.881316 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -553.607681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088291 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.044 local terms energy: -139.689257 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -547.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520493 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.301 local terms energy: -145.337680 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -614.629906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052650 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.239 local terms energy: -168.208174 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -599.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630759 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.003 local terms energy: -158.493372 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.483873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743938 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.002 local terms energy: -153.713196 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -593.255063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315856 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.000 local terms energy: -159.162374 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -49.298 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.518403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706645 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -151.016914 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -47.737 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271320 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.292 local terms energy: -152.731708 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.974 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -581.006566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328415 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.582080 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -559.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123123 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.004 local terms energy: -142.346980 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.478 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -567.290201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057781 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.000 local terms energy: -153.424147 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.671 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -555.218625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377122 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.002 local terms energy: -133.040929 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -48.691 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.628778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.764355 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.043 local terms energy: -164.466646 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.387 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.953591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121052 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.001 local terms energy: -161.243083 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.319 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: 292 Temperature: 1.000000 Total energy: -606.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055322 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.000 local terms energy: -161.542050 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -599.147731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525979 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -163.711032 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -590.813314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136805 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.156 local terms energy: -149.502850 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -48.478 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: 292 Temperature: 1.150000 Total energy: -580.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357818 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.240 local terms energy: -157.558335 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427111 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.095 local terms energy: -149.660890 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -556.718901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980617 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.003 local terms energy: -146.976297 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.734 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -538.667712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062962 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.001 local terms energy: -144.731966 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -45.682 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -545.645369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.882431 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.001 local terms energy: -132.229076 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -47.367 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -603.660704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853696 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.002 local terms energy: -159.409941 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.331 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: 293 Temperature: 0.950000 Total energy: -601.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742211 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.001 local terms energy: -155.633219 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -605.904764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395843 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.157 local terms energy: -170.494555 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.869837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941174 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.019 local terms energy: -157.405898 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -590.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605508 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.413 local terms energy: -164.031723 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.258091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489106 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.247264 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -570.984437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739127 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.157 local terms energy: -156.703968 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -47.248 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -571.658649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911504 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.254 local terms energy: -146.449625 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -50.415 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -562.427282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614809 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.003 local terms energy: -140.864059 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -535.686536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.242449 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.007 local terms energy: -128.560654 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.068 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.499193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746322 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -163.315708 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.740 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.244443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411594 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.001 local terms energy: -156.432707 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.173 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: 294 Temperature: 1.000000 Total energy: -601.788661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957811 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.401 local terms energy: -166.268595 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.718 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -590.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999878 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.042 local terms energy: -158.280084 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144045 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -143.652618 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.643650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178318 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.237351 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.575 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -575.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735097 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.581 local terms energy: -147.969389 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.427 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -562.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990851 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.001 local terms energy: -146.481873 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -558.713453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972902 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.289 local terms energy: -149.141054 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -44.142 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -533.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261270 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.012 local terms energy: -137.773689 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -45.214 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -612.585927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.697500 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.292 local terms energy: -165.895082 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -598.495356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677008 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.632 local terms energy: -154.124042 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.046247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319034 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.597 local terms energy: -157.474064 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.104 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717892 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.468 local terms energy: -157.801507 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520907 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.161 local terms energy: -159.378518 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.823419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017340 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.589 local terms energy: -151.431286 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -575.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127591 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.006 local terms energy: -152.323976 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -565.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730206 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.615 local terms energy: -147.718930 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779960 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.001 local terms energy: -138.282530 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -47.155 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -520.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823285 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.002 local terms energy: -129.169230 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.747602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023511 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.124 local terms energy: -169.783957 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -606.936235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087646 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.000 local terms energy: -166.144236 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.104856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431187 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.004 local terms energy: -157.694747 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.326 (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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.508722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800312 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.042 local terms energy: -155.287710 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -586.473193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603600 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.004 local terms energy: -156.404165 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -572.731862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875528 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.022 local terms energy: -151.888788 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.588 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -562.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124393 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.577 local terms energy: -141.633821 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -570.700728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949125 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -161.230 Base-Backbone interact. energy: 0.025 local terms energy: -148.560764 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -562.461636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.461636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275240 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.000 local terms energy: -158.299456 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -516.028077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.616497 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.123 local terms energy: -131.382486 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.173 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.417476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512130 (E_RNA) where: Base-Base interactions energy: -450.089 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.041 local terms energy: -160.657497 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -590.586167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686868 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.001 local terms energy: -160.229639 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -602.651367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830782 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.213810 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -53.141 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: 297 Temperature: 1.050000 Total energy: -581.611994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253397 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.000 local terms energy: -158.146653 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -583.882773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123901 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.049 local terms energy: -159.282964 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -578.754918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187370 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.296 local terms energy: -146.944274 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -561.514699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898598 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.050 local terms energy: -148.300195 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -556.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802280 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.000 local terms energy: -151.640192 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.921 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -564.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015443 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.001 local terms energy: -152.625016 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.605 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -519.104160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996025 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.004 local terms energy: -132.641836 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -598.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091376 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.599310 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -603.033320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234878 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.012 local terms energy: -165.601552 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -51.859 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: 298 Temperature: 1.000000 Total energy: -595.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683405 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.001 local terms energy: -156.646144 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -50.553 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -596.633115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917604 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.199 local terms energy: -160.135123 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -587.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041956 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.293 local terms energy: -149.378935 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.190 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.359075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915080 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.004 local terms energy: -150.078323 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -581.777436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640295 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.042 local terms energy: -154.385372 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.367 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -566.668131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935674 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -158.498 Base-Backbone interact. energy: 0.384 local terms energy: -148.236522 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -570.940200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190209 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -151.414654 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -527.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110837 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.027 local terms energy: -143.433507 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.001951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178280 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.193587 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511202 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.002 local terms energy: -162.132548 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.345417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553919 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.002 local terms energy: -154.036419 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.574770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.760876 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.047863 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.230154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723259 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.002 local terms energy: -159.876360 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -586.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469705 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.001 local terms energy: -155.643540 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -50.541 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.718251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116132 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.010 local terms energy: -149.219441 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.081 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: 299 Temperature: 1.250000 Total energy: -563.871173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953638 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.004 local terms energy: -151.961799 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -552.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279927 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.016 local terms energy: -134.037080 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -47.650 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -529.785622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375294 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.003 local terms energy: -134.068492 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -43.416 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: 300 Temperature: 0.900000 Total energy: -608.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989927 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.044 local terms energy: -165.755716 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -593.525784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543157 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.001 local terms energy: -157.839398 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -581.689418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792912 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.002 local terms energy: -141.560688 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -591.339521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406989 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.003 local terms energy: -147.910026 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.426685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678124 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.007 local terms energy: -157.753671 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.511497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891739 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -146.219221 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963343 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.000 local terms energy: -142.851468 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -557.218610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922108 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.019 local terms energy: -136.990863 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.039 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: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -553.819905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175125 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.280 local terms energy: -144.070250 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -530.015489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.015489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.826866 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.002 local terms energy: -151.604806 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -46.027 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: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -606.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787193 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.002 local terms energy: -164.099635 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.419588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673270 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.002 local terms energy: -164.557765 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -601.303739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958651 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -168.034 Base-Backbone interact. energy: 0.351 local terms energy: -162.678365 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.973231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156453 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -156.274298 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.851 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: 301 Temperature: 1.100000 Total energy: -580.640207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163608 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.388876 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -580.355746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655780 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.012 local terms energy: -155.249120 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -553.186666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522584 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.001 local terms energy: -138.256746 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -562.530141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126525 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.002 local terms energy: -141.657612 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -563.029308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225170 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.001 local terms energy: -151.492039 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -529.326841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564774 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.610 local terms energy: -118.208647 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -46.889 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -604.487523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.719478 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.733199 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.257671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288137 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.004 local terms energy: -148.824743 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -49.807 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.222796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592412 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.010 local terms energy: -161.636770 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -593.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341193 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.000 local terms energy: -157.436383 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083501 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.002 local terms energy: -152.747746 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.191 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -581.191852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545097 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.332 local terms energy: -155.520744 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -564.885834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959058 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.003 local terms energy: -139.206453 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -550.338659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977262 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.045 local terms energy: -146.303421 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -536.781380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306432 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.095 local terms energy: -121.725996 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -545.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314349 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.003 local terms energy: -143.244727 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -605.529161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824647 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -165.456860 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -49.388 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.134187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302961 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.400909 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.452 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -587.602905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742509 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.122 local terms energy: -159.735890 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.046607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159208 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.046 local terms energy: -154.484217 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.539 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -594.584381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668148 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.003 local terms energy: -159.519707 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -568.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156653 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.006 local terms energy: -150.002208 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.070112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476163 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.292 local terms energy: -154.633133 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -554.809071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168174 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.341 local terms energy: -143.171431 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -545.150429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.228282 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.008 local terms energy: -137.713190 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -554.155624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594745 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.173 local terms energy: -149.035321 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -607.980949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333114 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.000 local terms energy: -156.602218 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -50.174 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.971262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.161235 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.000 local terms energy: -156.384133 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.683 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.700905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852202 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.002 local terms energy: -152.843375 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499985 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.043 local terms energy: -155.306175 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -597.767206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969143 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.046 local terms energy: -158.388384 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.011 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -575.112904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421090 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.002 local terms energy: -153.421653 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -575.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573550 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.041 local terms energy: -152.043875 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -545.765777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.765777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047432 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.145 local terms energy: -139.151920 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.954 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -562.445830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804681 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -156.895 Base-Backbone interact. energy: 0.481 local terms energy: -153.920433 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -539.894892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.470934 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.124 local terms energy: -147.691671 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.385895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533933 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.291 local terms energy: -171.650774 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.575 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -607.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185094 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.000 local terms energy: -167.951261 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.736270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060811 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.003 local terms energy: -163.917501 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -53.104 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -589.260288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376982 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.201 local terms energy: -155.931352 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.426 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -587.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785652 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.123 local terms energy: -159.559690 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -579.536881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563870 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -152.473209 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -574.600602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813610 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.166 local terms energy: -152.424600 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -569.057184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378056 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.000 local terms energy: -152.933855 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -535.535307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178480 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.009 local terms energy: -143.175713 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -545.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426307 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.075 local terms energy: -133.873252 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.000 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408698 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.041 local terms energy: -171.404039 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.633831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835819 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.002 local terms energy: -160.319658 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -600.169610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239793 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.002 local terms energy: -158.009627 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -589.057900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170882 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.237072 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.376 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -581.000911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182083 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.000 local terms energy: -155.266271 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -576.944919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273205 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.001 local terms energy: -153.001459 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.612670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953008 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.002 local terms energy: -144.613307 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -577.955687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356024 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.042 local terms energy: -149.090613 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -564.856585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144577 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.005 local terms energy: -147.032358 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.385 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -542.887221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748253 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -149.544 Base-Backbone interact. energy: 1.157 local terms energy: -150.666950 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574624 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -162.807970 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939459 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.043 local terms energy: -169.027956 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080611 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.003 local terms energy: -160.555898 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.019295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292976 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -154.300225 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -592.955692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257031 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.000062 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.778 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.099168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526791 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.009 local terms energy: -140.160413 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.230480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651938 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.044 local terms energy: -144.567207 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.760 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.244299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604300 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -163.070 Base-Backbone interact. energy: 0.947 local terms energy: -144.000055 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.681 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -564.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631944 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.157 local terms energy: -138.208808 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -523.103649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787676 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.006 local terms energy: -130.148600 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.783125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233378 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.002 local terms energy: -162.108045 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.197334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528907 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.240832 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.283112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350053 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -151.210694 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.655061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135777 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.036997 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -585.962733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272311 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -156.769095 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -578.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771221 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.004 local terms energy: -149.732879 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.433 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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -565.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194365 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.158 local terms energy: -152.514095 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.117 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -566.301444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689582 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -160.913 Base-Backbone interact. energy: 0.942 local terms energy: -153.217649 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -561.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918120 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.004 local terms energy: -140.775514 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -543.380250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783660 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.012 local terms energy: -147.418825 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.745 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.984382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.984382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.167769 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.180946 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.015245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128802 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.006 local terms energy: -167.591654 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -52.372 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.771320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984016 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.011 local terms energy: -157.039291 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -592.616955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766810 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -156.070821 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.949 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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.439909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761407 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.762941 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.837 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.020466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259900 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.003 local terms energy: -153.596698 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -51.857 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: 309 Temperature: 1.200000 Total energy: -574.438439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109972 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.004 local terms energy: -154.375029 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.587 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -572.972213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360824 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.020 local terms energy: -149.325495 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.469 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -560.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206762 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.725 local terms energy: -151.328433 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -544.378255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959576 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.001 local terms energy: -141.349463 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -615.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.859365 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.002 local terms energy: -166.088406 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -52.038 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: 310 Temperature: 0.950000 Total energy: -606.386698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788067 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.046 local terms energy: -164.519579 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039492 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.579 local terms energy: -164.711769 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.734992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088470 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.043 local terms energy: -157.663167 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.198 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733413 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.004 local terms energy: -158.775062 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -52.404 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -575.272525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483358 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.002 local terms energy: -141.557026 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830138 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.003 local terms energy: -149.090347 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115919 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -146.726069 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -545.515372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789310 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.010 local terms energy: -125.917221 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -549.017306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273280 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.007 local terms energy: -140.799756 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -46.424 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.846259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189886 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.001 local terms energy: -169.614787 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -605.227778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548303 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.147233 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.955 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.905637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.905637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145390 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.568666 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636553 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.013 local terms energy: -151.798264 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -575.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087303 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.042 local terms energy: -159.874749 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.414275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611039 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -148.138829 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -571.482931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019342 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.046 local terms energy: -142.812175 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.830 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -563.224982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.429037 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.002 local terms energy: -153.350096 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -532.812320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.024731 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.063 local terms energy: -131.304193 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -525.784246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260357 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.219 local terms energy: -122.812447 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.579800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702198 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.003 local terms energy: -158.444920 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.764467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923959 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.753975 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.011260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406404 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.673082 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -583.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235785 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.002 local terms energy: -154.215334 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -586.293250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.293250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545031 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -153.607567 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.163 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: 312 Temperature: 1.150000 Total energy: -578.552516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700612 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.042 local terms energy: -158.051323 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -575.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325832 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.034541 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.700 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -555.615363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770476 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.006 local terms energy: -144.763766 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -539.047731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833915 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.001 local terms energy: -136.753941 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -548.029825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484125 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.054 local terms energy: -138.983420 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -603.074004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191683 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.122 local terms energy: -166.722098 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -595.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299194 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.002 local terms energy: -152.879030 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.123 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.767978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010747 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.021 local terms energy: -159.749526 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -589.580526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723595 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.242 local terms energy: -158.081723 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.561 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -578.665396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947239 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.008 local terms energy: -154.515059 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887526 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -151.479521 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -572.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723528 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.001 local terms energy: -142.883336 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -556.039006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235848 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.066 local terms energy: -140.775611 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -549.427509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184249 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.010 local terms energy: -143.125889 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.024 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -557.371914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767020 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.003 local terms energy: -142.118143 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.488690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.725121 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.657050 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -601.839808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001016 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.776 local terms energy: -156.236585 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -589.704762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833464 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.609244 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.782 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: 314 Temperature: 1.050000 Total energy: -586.575643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739991 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.158 local terms energy: -162.593510 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -587.619877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.619877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665551 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.001 local terms energy: -147.310212 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.748 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433097 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.005 local terms energy: -155.558796 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -565.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832100 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.074 local terms energy: -139.508093 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -49.352 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -570.645538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.068385 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.001 local terms energy: -152.284107 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -543.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591370 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.281 local terms energy: -134.639010 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -44.705 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -559.793016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966096 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.043 local terms energy: -140.792652 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -52.072 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: 315 Temperature: 0.900000 Total energy: -611.109494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.254074 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.156 local terms energy: -164.220613 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.138139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487199 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.005 local terms energy: -168.634632 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.630008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873157 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.000 local terms energy: -153.375683 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -51.371 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -592.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970275 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.006 local terms energy: -163.909945 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.964 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: 315 Temperature: 1.100000 Total energy: -580.689431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178933 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.014 local terms energy: -154.456582 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.227 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.238880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129673 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.007 local terms energy: -154.441901 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -574.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493335 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.002 local terms energy: -153.043024 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.599 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -578.969825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128237 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.005 local terms energy: -145.622622 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -567.625897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141818 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.028 local terms energy: -149.248115 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -50.649 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -553.932309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021979 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.022 local terms energy: -138.017843 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -607.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110565 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.000 local terms energy: -168.835064 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.800 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.014455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169038 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -161.718651 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.150160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374818 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.003 local terms energy: -160.465440 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.940254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421642 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.004 local terms energy: -155.652595 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.800675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324832 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.003 local terms energy: -148.193660 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603863 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.043 local terms energy: -149.043450 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -565.017008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230504 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.192 local terms energy: -151.703754 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -45.964 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -564.193121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428618 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -166.031 Base-Backbone interact. energy: 0.406 local terms energy: -141.666031 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -547.137937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427105 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.004 local terms energy: -141.855154 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -45.966 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -549.560870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999025 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.017 local terms energy: -141.734121 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.497022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.497022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633252 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.002 local terms energy: -160.839626 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.902484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979670 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -161.313472 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -607.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251198 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.000 local terms energy: -163.911251 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.298 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.735150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020310 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -166.509 Base-Backbone interact. energy: 0.304 local terms energy: -160.785583 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.015778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269664 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -161.860 Base-Backbone interact. energy: 0.609 local terms energy: -150.118062 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.269120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596368 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.000 local terms energy: -160.173735 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -562.167084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444361 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.002 local terms energy: -151.842918 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -563.623290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077902 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.578 local terms energy: -132.985373 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.252 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -552.699039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.699039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186749 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.022 local terms energy: -135.726184 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -538.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718808 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.130 local terms energy: -128.523605 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.667882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850050 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.000 local terms energy: -159.514815 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682657 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.122 local terms energy: -171.483072 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.914 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: 318 Temperature: 1.000000 Total energy: -598.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558351 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.003 local terms energy: -167.052335 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.682 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.043887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402200 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.003 local terms energy: -154.610194 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -577.740611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067438 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.002 local terms energy: -155.757945 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.311647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.311647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874415 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.004 local terms energy: -149.763588 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.635 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.501391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833696 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.003 local terms energy: -151.145014 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -566.801671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451801 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.046 local terms energy: -146.038766 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -562.220291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481722 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.002 local terms energy: -146.352188 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.943 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -538.027776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.027776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762260 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.158 local terms energy: -139.441486 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.185155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317913 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.001 local terms energy: -168.131888 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -601.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505401 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.156 local terms energy: -161.112733 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.026434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250132 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -162.722102 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -51.454 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -589.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396106 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.175 local terms energy: -155.922411 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152354 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.196488 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -563.046656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186670 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -155.805 Base-Backbone interact. energy: 0.156 local terms energy: -146.723040 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -46.056 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.299345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796302 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.001 local terms energy: -152.248278 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -563.323391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111568 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -166.482 Base-Backbone interact. energy: 0.413 local terms energy: -147.525500 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -559.499263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157184 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.008 local terms energy: -145.096502 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -527.281154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.160499 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.402 local terms energy: -125.898572 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -46.962 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: 320 Temperature: 0.900000 Total energy: -616.129251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.129251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.314285 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.000 local terms energy: -167.785329 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.872 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: 320 Temperature: 0.950000 Total energy: -608.177920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.290823 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.099403 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.113 (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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -598.041720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448435 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.098509 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -595.720354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057517 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.018 local terms energy: -160.060705 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -568.692777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165615 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.319 local terms energy: -147.131345 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.419288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057018 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.002 local terms energy: -161.070034 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -577.879100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126455 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.002 local terms energy: -149.484710 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.068688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696887 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.551636 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -560.971340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665378 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.044 local terms energy: -141.837277 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -542.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397915 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.001 local terms energy: -133.846736 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -47.708 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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872532 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.001 local terms energy: -164.703387 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -610.748986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353963 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.002 local terms energy: -166.453710 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535794 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.041 local terms energy: -156.815072 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.014251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412559 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.156 local terms energy: -152.087058 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -575.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584563 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.164 local terms energy: -149.219381 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -583.556040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192033 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.212 local terms energy: -155.521469 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851140 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.004 local terms energy: -139.303212 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -548.321949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657099 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.009 local terms energy: -136.864818 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.511 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -546.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464220 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.021 local terms energy: -145.463486 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -543.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.083118 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.578 local terms energy: -138.975976 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.580 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -611.109969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478951 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.002 local terms energy: -170.131226 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.111612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350235 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.000 local terms energy: -156.392321 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.735 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.942259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363657 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.001 local terms energy: -148.314671 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.396921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648182 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.001 local terms energy: -152.932052 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.346 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: 322 Temperature: 1.100000 Total energy: -573.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752072 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.002 local terms energy: -149.717351 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.899 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.228418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745029 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.137126 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -572.030189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364008 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.000 local terms energy: -149.593105 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.581 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: 322 Temperature: 1.250000 Total energy: -548.143737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416447 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.195 local terms energy: -135.597554 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.877 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -553.501912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852432 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.001 local terms energy: -145.246263 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -48.909 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -546.926347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539035 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.021 local terms energy: -138.177033 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.788827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.925915 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.008 local terms energy: -168.425225 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.974 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -587.760533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959641 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.129140 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.835 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.576504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665166 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.093299 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.225145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529603 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.014 local terms energy: -147.144669 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -593.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423960 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -161.848518 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -573.500781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622999 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -150.874455 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.236 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.710075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054849 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.001 local terms energy: -147.864060 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.508 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -567.241328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558771 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.000 local terms energy: -145.566814 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.679 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -560.399191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772819 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.002 local terms energy: -135.961498 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.781 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -539.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917026 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.002 local terms energy: -152.116590 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.199903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.199903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330673 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.042 local terms energy: -169.376889 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -597.616041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755393 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.280 local terms energy: -156.355564 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091519 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.005 local terms energy: -152.424834 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -595.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754786 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.005 local terms energy: -163.311406 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.582 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.182941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396599 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.004 local terms energy: -155.165820 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -582.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504492 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.008 local terms energy: -151.687541 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995142 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.108429 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -561.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387608 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.006 local terms energy: -142.290068 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -544.581980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810973 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.247 local terms energy: -137.091939 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -569.828217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104096 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.533935 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.996 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: 325 Temperature: 0.900000 Total energy: -605.841599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245807 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.003 local terms energy: -165.023874 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.571 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: 325 Temperature: 0.950000 Total energy: -610.351607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429311 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.156 local terms energy: -167.041847 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.500 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -592.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997295 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.156 local terms energy: -159.162641 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.487864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028755 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.002 local terms energy: -162.520876 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.101 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -588.248701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648466 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.003 local terms energy: -159.548771 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -569.872758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026660 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.002 local terms energy: -137.748478 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -573.138770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722338 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.240 local terms energy: -148.058983 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -558.779954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314109 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -161.230 Base-Backbone interact. energy: 0.080 local terms energy: -137.638988 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -558.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884267 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.001 local terms energy: -152.945667 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.543 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -569.190475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266229 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.003 local terms energy: -149.509958 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.857 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -605.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030747 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.007 local terms energy: -163.643757 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.277532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400434 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.013 local terms energy: -165.672640 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.623728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757136 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.002 local terms energy: -164.388484 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.669078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754911 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.000 local terms energy: -161.231202 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.880831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096400 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -163.826419 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.460933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608532 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.009 local terms energy: -152.631354 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -557.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702769 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.002 local terms energy: -145.481684 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -584.043915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255742 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.254 local terms energy: -157.620171 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.398 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -554.560062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072626 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.584 local terms energy: -142.705001 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -564.621737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981036 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -140.002099 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.811 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.056753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.056753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140705 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.007 local terms energy: -173.370332 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.618 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.852211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090480 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.004 local terms energy: -157.235936 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -593.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813961 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.655453 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.875456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875456 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -163.386 Base-Backbone interact. energy: 0.349 local terms energy: -161.608122 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -590.994658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179328 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.008 local terms energy: -156.375324 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -585.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549060 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.123 local terms energy: -159.908912 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.597175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036098 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.044 local terms energy: -139.429344 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -564.942282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308971 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.167 local terms energy: -151.684526 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.769 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -556.705617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005644 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.016 local terms energy: -139.350831 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -46.809 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: 327 Temperature: 1.350000 Total energy: -552.852723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.027524 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.002 local terms energy: -130.828079 where: bonds (distance) C4'-P energy: -8.552 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.487 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.196942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.196942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313843 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.041 local terms energy: -167.651189 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.759 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.884634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083065 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.041 local terms energy: -168.888817 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.086869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560527 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.668535 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.479690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690191 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.043 local terms energy: -151.509738 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -572.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752917 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.004 local terms energy: -148.364353 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -583.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245594 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.042 local terms energy: -152.439464 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -574.432868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871370 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.896994 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.995 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -556.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130669 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -138.788044 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.628 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -557.176555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485856 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.004 local terms energy: -144.448667 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.271 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: 328 Temperature: 1.350000 Total energy: -538.581397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297975 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.002 local terms energy: -127.206576 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.990 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.872574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.872574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012443 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.003 local terms energy: -168.532978 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -51.547 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -598.785526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905277 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.014 local terms energy: -162.728192 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.633 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -603.117501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376556 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.847681 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -601.325386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.539208 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.001 local terms energy: -156.663918 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.558 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -584.744947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794850 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.008 local terms energy: -146.441832 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -574.844944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366046 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.004 local terms energy: -157.309992 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.455 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.335812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869655 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.000 local terms energy: -154.917608 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.155 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -567.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.399175 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.001 local terms energy: -144.648656 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.332 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -561.391051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049125 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -146.724370 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -542.238781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728023 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.074 local terms energy: -130.640529 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.724398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.993591 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.001 local terms energy: -173.960480 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.920 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.730235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796235 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.316021 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -601.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136045 (E_RNA) where: Base-Base interactions energy: -443.434 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.006 local terms energy: -158.695649 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -587.827802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267257 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.038 local terms energy: -162.117272 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -576.561243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884954 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.121 local terms energy: -145.853309 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.840079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364530 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -147.469172 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -567.673341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947457 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.007 local terms energy: -145.177961 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -557.511234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135619 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -146.121172 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -557.317629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255353 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.004 local terms energy: -146.182449 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -546.440544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219952 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.003 local terms energy: -140.168882 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.028467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220492 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.004 local terms energy: -166.404696 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.629 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -611.269020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427478 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.003 local terms energy: -164.195452 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.018 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271571 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.122 local terms energy: -169.864494 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.969 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -587.617865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653930 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.003 local terms energy: -164.018201 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -586.114167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770386 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -157.870291 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -575.589492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895647 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -161.411 Base-Backbone interact. energy: 0.044 local terms energy: -153.353038 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -576.061689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.061689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523644 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.001 local terms energy: -160.008497 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -565.718649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160057 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.002 local terms energy: -155.692905 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -561.070150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554318 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.172 local terms energy: -143.166330 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -550.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483705 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.256 local terms energy: -147.799743 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.401 (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: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.702293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136269 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.000 local terms energy: -176.718221 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -606.195399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216968 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.000 local terms energy: -161.017023 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.061752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317546 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.000 local terms energy: -161.064873 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -600.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794287 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.002 local terms energy: -172.919729 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -53.719 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -592.191135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282026 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.924561 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -581.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505866 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.006 local terms energy: -147.059034 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.003 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -560.787606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805718 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.001 local terms energy: -131.191084 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -552.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754404 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.125 local terms energy: -145.014930 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -47.669 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -562.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613179 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.042 local terms energy: -152.379742 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -547.027868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.027868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334081 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.024 local terms energy: -131.102272 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.806570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304143 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.005 local terms energy: -163.418277 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598076 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.000 local terms energy: -167.825580 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.825859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336745 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.011 local terms energy: -160.372351 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.912 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -596.375530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125256 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.730530 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.974 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -589.702017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889081 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -153.217535 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.170 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: 333 Temperature: 1.150000 Total energy: -572.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018719 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.239 local terms energy: -144.384569 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -557.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158163 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.294 local terms energy: -139.618191 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.896099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842529 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.633 local terms energy: -148.707354 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.739 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -571.476218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.476218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694033 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.252 local terms energy: -150.816781 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.575 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: 333 Temperature: 1.350000 Total energy: -555.013988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400056 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.002 local terms energy: -135.760666 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.501 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -609.319619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464404 (E_RNA) where: Base-Base interactions energy: -452.092 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.371516 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -48.444 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.628730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836150 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.002 local terms energy: -170.695916 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -598.925050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184458 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.002 local terms energy: -173.041268 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.894624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028958 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.000 local terms energy: -144.994140 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393657 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.007 local terms energy: -153.037966 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -582.783780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337682 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.002 local terms energy: -151.223464 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -569.833006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139628 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.239 local terms energy: -142.132019 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.697 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -566.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550887 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.912826 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -550.394150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744251 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.002 local terms energy: -138.059983 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -44.641 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -560.888467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008771 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.123 local terms energy: -145.088578 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -49.502 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877492 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.041 local terms energy: -161.354574 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.776305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970624 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.002 local terms energy: -162.804208 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -591.734229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791079 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.003 local terms energy: -155.609591 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -579.298402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533310 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.123 local terms energy: -151.402336 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -591.525796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877631 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.004 local terms energy: -158.712457 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -577.732982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.732982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332000 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -155.046833 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -50.264 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -563.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820847 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.286 local terms energy: -138.167420 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -566.234106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.388034 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.001 local terms energy: -153.471082 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.118 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -553.155972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339832 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.015 local terms energy: -133.767428 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.415 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -542.565140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001459 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -126.535144 where: bonds (distance) C4'-P energy: -8.265 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -612.305912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.305912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521385 (E_RNA) where: Base-Base interactions energy: -449.394 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.000 local terms energy: -164.492604 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.179192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.179192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328076 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.002 local terms energy: -166.280692 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -583.998007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239878 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.004 local terms energy: -150.735776 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -584.416886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964618 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.002 local terms energy: -158.417839 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -581.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128008 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.048 local terms energy: -149.780705 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.525 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741091 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.007 local terms energy: -158.929485 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -574.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954792 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.012 local terms energy: -151.107802 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -572.520842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772892 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -146.190612 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.153 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -552.948676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586633 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -147.694242 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.738 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -547.639206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973500 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.001 local terms energy: -142.708544 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.101 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -608.746505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.746505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838842 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -169.567030 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.745162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943690 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.000 local terms energy: -170.660718 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.833 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: 337 Temperature: 1.000000 Total energy: -585.796126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.796126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043774 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.003 local terms energy: -162.146371 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.507 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: 337 Temperature: 1.050000 Total energy: -592.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096566 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.000 local terms energy: -155.263893 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.998724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391776 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.003 local terms energy: -153.863105 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.969 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -581.253160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309932 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.000 local terms energy: -161.243950 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.783 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -569.377494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744314 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.333 local terms energy: -150.716855 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -558.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080301 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.003 local terms energy: -139.174577 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.120 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092403 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.027 local terms energy: -143.502532 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.245 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -546.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559691 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.196 local terms energy: -140.232311 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.899174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147416 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.001 local terms energy: -172.895371 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -597.758249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.758249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079296 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.003 local terms energy: -166.026346 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704902 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.001 local terms energy: -153.509718 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -597.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525920 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.002 local terms energy: -156.456182 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -590.895014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073908 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.008 local terms energy: -156.256800 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.166 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.899856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276701 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -159.304 Base-Backbone interact. energy: -1.219 local terms energy: -162.300442 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -570.256324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865319 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.001 local terms energy: -154.454194 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -46.164 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: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -565.099415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559551 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.084 local terms energy: -149.351622 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -564.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019994 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.001 local terms energy: -140.851805 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -535.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624538 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.433 local terms energy: -139.631472 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -46.662 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -604.087519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.323213 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.128 local terms energy: -161.783760 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -613.842341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.842341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094881 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.001 local terms energy: -170.508917 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -594.609415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760331 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.001 local terms energy: -156.301842 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -591.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026597 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.077914 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -583.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055217 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.003 local terms energy: -146.586718 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.014216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659905 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -159.726284 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -580.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498209 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.284 local terms energy: -158.278930 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.441 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.349029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595055 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.007 local terms energy: -145.525621 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -558.359064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122473 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.606 local terms energy: -134.465835 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -535.773276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.773276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320650 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.002 local terms energy: -128.889839 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -47.795 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: 340 Temperature: 0.900000 Total energy: -611.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.026407 (E_RNA) where: Base-Base interactions energy: -450.502 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.001 local terms energy: -161.523620 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.623722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876488 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.041 local terms energy: -155.483206 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.145377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527094 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.488278 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.650586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844615 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.220667 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.327 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: 340 Temperature: 1.100000 Total energy: -579.517537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715378 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.000 local terms energy: -148.191898 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -571.745628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.006586 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.138735 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -571.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247216 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.002 local terms energy: -143.449734 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.664371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933459 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.013 local terms energy: -148.928002 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.716 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -550.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146033 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.001 local terms energy: -136.881763 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.957 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -558.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506773 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.000 local terms energy: -143.047978 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.197195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.485534 (E_RNA) where: Base-Base interactions energy: -448.821 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.001 local terms energy: -164.664052 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.987 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817405 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.731 local terms energy: -167.085579 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.089702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154440 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -151.737506 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.938 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.368897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580994 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.002 local terms energy: -147.747754 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.752 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -570.561988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033000 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.001 local terms energy: -145.203671 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -581.734822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111152 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -163.866 Base-Backbone interact. energy: 0.237 local terms energy: -162.794705 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.534827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097082 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.133 local terms energy: -155.831085 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -557.576201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083099 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.303 local terms energy: -143.293582 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -560.903632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173401 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.002 local terms energy: -149.321960 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -50.744 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -554.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.362034 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.184 local terms energy: -141.250380 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965201 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.001 local terms energy: -167.611205 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.371 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: 342 Temperature: 0.950000 Total energy: -597.956025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147564 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.001 local terms energy: -158.308979 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.572 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: 342 Temperature: 1.000000 Total energy: -606.649305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738408 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -169.064502 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.597892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693758 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.165038 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.285 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -572.599422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130609 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.395 local terms energy: -151.253447 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.041409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.159447 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.002 local terms energy: -151.637711 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -559.186359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376890 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -159.667 Base-Backbone interact. energy: 1.434 local terms energy: -145.538822 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -556.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872879 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.000 local terms energy: -128.843745 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -46.847 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -561.556534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087590 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.020 local terms energy: -143.686910 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.811 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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -546.174368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975893 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.001 local terms energy: -143.519193 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.664298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.664298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817198 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.003 local terms energy: -170.645208 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.465 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604629 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.113034 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -600.264839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413913 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.529862 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.558668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735933 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.707985 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -591.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568466 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.000 local terms energy: -162.934637 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.588439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244992 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.002 local terms energy: -142.287077 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -573.362000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089305 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -158.527213 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -570.041288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316609 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.001 local terms energy: -141.990291 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -549.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769051 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.017 local terms energy: -137.462818 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -556.793819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937816 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.009 local terms energy: -147.625484 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.578837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777885 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.332 local terms energy: -172.207300 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.034787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.034787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112828 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.002 local terms energy: -155.973617 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.252 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -588.461403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862698 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.212055 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.356 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -578.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524717 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -162.346 Base-Backbone interact. energy: 0.158 local terms energy: -155.412037 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.495 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -599.649996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828216 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.757343 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.397 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249140 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.012 local terms energy: -148.580914 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -586.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445852 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.000 local terms energy: -150.966576 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.719 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -570.202472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513285 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.006 local terms energy: -141.606500 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -552.196111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660192 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.213 local terms energy: -140.243617 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -561.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953942 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -138.675098 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.955 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.853185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314113 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.002 local terms energy: -168.086044 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.356616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527357 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -157.180022 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.010 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.555289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795789 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.005 local terms energy: -159.324877 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.401 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.186433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357662 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.002 local terms energy: -154.991466 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.503110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752633 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.002 local terms energy: -153.950704 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -589.889241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976249 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.022 local terms energy: -161.377331 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.846 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -576.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713297 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.040 local terms energy: -156.114972 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.986645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.399066 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.266 local terms energy: -145.847662 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -557.171450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310997 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -141.390450 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.374 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -554.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192516 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.007 local terms energy: -149.597285 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504385 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.002 local terms energy: -163.712664 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.551895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721433 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.043 local terms energy: -161.524193 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -593.414119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532170 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -156.020825 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.123 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: 346 Temperature: 1.050000 Total energy: -589.122810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319131 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.000 local terms energy: -153.920220 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.788129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854752 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.004 local terms energy: -144.405772 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005424 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.575 local terms energy: -154.560473 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.280 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -577.442994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.442994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937949 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.287 local terms energy: -157.518829 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -561.360081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434876 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.011 local terms energy: -149.281134 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.882 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -542.297861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812403 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.003 local terms energy: -138.207620 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -46.869 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -546.020345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597713 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.000 local terms energy: -151.482921 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.951082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.100560 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.004 local terms energy: -166.608439 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -610.191199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394204 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.002 local terms energy: -159.941538 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -606.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378858 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.003 local terms energy: -165.884930 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -583.750615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866240 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.017 local terms energy: -152.593543 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -592.292033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650630 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.001 local terms energy: -157.826085 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.767529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860061 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -162.989 Base-Backbone interact. energy: 0.959 local terms energy: -141.390062 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521141 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.001 local terms energy: -155.788896 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -549.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979497 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.001 local terms energy: -140.386129 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -554.118214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734590 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.004 local terms energy: -148.642188 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -555.685350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038841 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -160.377 Base-Backbone interact. energy: 0.239 local terms energy: -143.580906 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -613.847710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978719 (E_RNA) where: Base-Base interactions energy: -450.092 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.886335 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -598.782833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841151 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.629926 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.243 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -604.795541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959470 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.005 local terms energy: -166.933319 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.755837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219923 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.009 local terms energy: -160.056155 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -591.493518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678271 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -176.882 Base-Backbone interact. energy: -0.003 local terms energy: -149.878688 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -577.281959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.469590 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.004 local terms energy: -152.570908 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.408 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: 348 Temperature: 1.200000 Total energy: -563.891289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203486 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.004 local terms energy: -137.704807 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.591 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -559.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388473 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.003 local terms energy: -141.365096 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -563.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453225 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.079 local terms energy: -148.187151 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -555.022228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160013 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.001 local terms energy: -145.999653 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -617.503311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.503311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689380 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.001 local terms energy: -166.099488 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -606.426822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731179 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.000 local terms energy: -170.346881 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -592.125707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348363 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.019 local terms energy: -159.053809 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.667936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.667936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768353 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.148 local terms energy: -154.156510 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.572518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108666 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -169.817 Base-Backbone interact. energy: 1.483 local terms energy: -155.056626 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.223 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243314 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.002 local terms energy: -146.315850 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -575.068744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350878 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.007 local terms energy: -157.816344 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.016153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627831 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.002 local terms energy: -157.680020 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.329 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -558.127220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488481 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.156 local terms energy: -142.791980 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -548.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.344688 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.133 local terms energy: -148.502968 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.744746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.744746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881978 (E_RNA) where: Base-Base interactions energy: -449.029 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.002 local terms energy: -161.851266 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.890411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141065 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.002 local terms energy: -172.649246 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.912646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271148 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.003 local terms energy: -158.574687 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.419 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -583.410557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993792 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.628 local terms energy: -158.746107 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -581.997490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392909 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.002 local terms energy: -159.877997 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529581 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.009 local terms energy: -149.939864 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -566.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320291 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.001 local terms energy: -152.529607 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -564.028962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119986 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.001 local terms energy: -140.826655 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -555.691428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184526 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.212 local terms energy: -138.939169 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.658 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -538.717821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283076 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.167 local terms energy: -137.434572 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.736354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.947019 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.000 local terms energy: -167.274279 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -605.862866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050003 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.565462 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.862166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050038 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.013 local terms energy: -161.069502 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370317 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.003 local terms energy: -150.149770 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.308 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.935836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106550 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.018 local terms energy: -159.615097 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.174 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -577.419828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710679 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.254 local terms energy: -148.596272 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.813662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226416 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.002 local terms energy: -144.652285 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -567.178742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526144 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.000 local terms energy: -138.758117 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.576 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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -553.528908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054625 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.125 local terms energy: -141.743264 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -540.999154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605536 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.581 local terms energy: -130.545511 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -45.534 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.401828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508819 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.042 local terms energy: -164.646936 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -600.704546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869751 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.003 local terms energy: -161.564454 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.031 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.089719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338751 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.296 local terms energy: -161.009297 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -52.299 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.441800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824067 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -150.786185 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.441 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -581.632221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195413 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -154.781234 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -577.170901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551253 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.000 local terms energy: -156.886380 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.087 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -565.833809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076669 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.003 local terms energy: -145.376642 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -561.629849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868577 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.002 local terms energy: -147.808451 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -563.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027906 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.601621 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.095 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -542.726823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315399 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.100 local terms energy: -137.404089 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -601.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206682 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.156 local terms energy: -160.184813 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.596 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: 353 Temperature: 0.950000 Total energy: -603.785567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935348 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.125 local terms energy: -158.341346 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -594.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559900 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.005 local terms energy: -162.884253 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.043 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: 353 Temperature: 1.050000 Total energy: -581.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166229 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.003 local terms energy: -148.926714 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.524 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -588.174427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360068 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.551707 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.377 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: 353 Temperature: 1.150000 Total energy: -574.517815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658361 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.343834 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -558.032522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.032522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461760 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.230 local terms energy: -143.005313 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -554.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306763 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.003 local terms energy: -138.979759 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -562.890872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876604 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.005 local terms energy: -146.295088 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -530.459537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780913 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.043 local terms energy: -147.954672 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690996 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.043 local terms energy: -171.449387 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.408 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: 354 Temperature: 0.950000 Total energy: -601.339407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690367 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.289 local terms energy: -166.527175 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -51.741 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063909 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.001 local terms energy: -154.382358 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.018 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -586.981669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334344 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.000 local terms energy: -159.211027 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -581.887567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189351 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -157.773874 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.538 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -576.117298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521310 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.075 local terms energy: -164.769475 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -559.572561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.572561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895216 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.002 local terms energy: -141.865448 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -555.408842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900702 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.002 local terms energy: -149.225739 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -551.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707442 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.298 local terms energy: -138.579290 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -541.912255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487212 (E_RNA) where: Base-Base interactions energy: -393.702 where: short stacking energy: -151.452 Base-Backbone interact. energy: 1.059 local terms energy: -149.843876 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.747 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -611.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274457 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.006 local terms energy: -167.527580 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -52.065 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572897 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.069 local terms energy: -161.727304 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -592.463563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603734 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -154.241695 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -603.665707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899289 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.291 local terms energy: -162.464261 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.576874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799766 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.008 local terms energy: -161.174953 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832153 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.014 local terms energy: -140.940358 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -577.101026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256614 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -149.737333 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -560.054947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661828 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.005 local terms energy: -147.376067 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.607 (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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -555.505515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354153 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.020 local terms energy: -145.524277 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -557.979485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061239 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -140.780469 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.045 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.588131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757092 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.008431 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.968 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: 356 Temperature: 0.950000 Total energy: -610.330051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.406025 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -176.303 Base-Backbone interact. energy: -0.003 local terms energy: -163.066782 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.088 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.087169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270947 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.175 local terms energy: -155.926260 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.139027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462112 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.031 local terms energy: -156.595207 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.023461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204681 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.003 local terms energy: -152.956279 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -586.253294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461403 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.279 local terms energy: -148.588433 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.557 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -558.460823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850562 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.001 local terms energy: -154.340088 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.467 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -561.611918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030447 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.024 local terms energy: -134.747020 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.634 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -559.277103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633611 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.021 local terms energy: -142.376256 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -545.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883816 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.021 local terms energy: -133.837895 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310629 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.002 local terms energy: -164.664657 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -612.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.492780 (E_RNA) where: Base-Base interactions energy: -447.933 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.704628 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -600.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886913 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.576220 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -593.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924067 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.000 local terms energy: -163.941501 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.965879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375422 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.000 local terms energy: -153.895523 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.767045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935208 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.164 local terms energy: -147.386656 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230118 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.005 local terms energy: -151.962039 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.263452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.584379 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -165.365 Base-Backbone interact. energy: 1.083 local terms energy: -145.786648 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -541.529464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813391 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.158 local terms energy: -131.864474 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -555.170335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671218 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.448 local terms energy: -150.987995 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.356 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -607.923012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.475400 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.000 local terms energy: -170.345305 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.834 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.787032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989071 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.000 local terms energy: -161.094793 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.981 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: 358 Temperature: 1.000000 Total energy: -590.423004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807012 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.042 local terms energy: -153.132738 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737404 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.000 local terms energy: -162.055132 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -589.306586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537232 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.005 local terms energy: -155.797750 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.376063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573248 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.018 local terms energy: -149.546684 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -587.000565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577864 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.001 local terms energy: -162.818313 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -565.100549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254311 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.007 local terms energy: -155.929841 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.592 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.376593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909474 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.001 local terms energy: -142.276125 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.157 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -532.474511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897565 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.280 local terms energy: -146.289502 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -618.091041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.091041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803673 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.001 local terms energy: -176.134238 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -51.588 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.291676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.502225 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.007 local terms energy: -161.684308 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.457164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577474 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.043 local terms energy: -162.248708 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -52.772 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.343626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861107 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.301867 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185023 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.016 local terms energy: -153.016404 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -577.621524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890452 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.437 local terms energy: -152.123014 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -572.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034230 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.003 local terms energy: -150.736610 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -563.276299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630345 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.000 local terms energy: -147.954971 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -553.440391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.440391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030139 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.001 local terms energy: -136.598189 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -546.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400465 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.013 local terms energy: -133.887968 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -610.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722241 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.000397 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -603.846936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049813 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.631 local terms energy: -160.014676 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -609.831098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091832 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.000 local terms energy: -173.910683 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.820 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: 360 Temperature: 1.050000 Total energy: -593.168426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509130 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.005 local terms energy: -159.958263 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -593.807613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493919 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.002 local terms energy: -165.116329 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.683 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -564.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366949 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.042 local terms energy: -141.234972 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -576.837555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259500 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.042 local terms energy: -156.361270 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -564.971145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218957 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.045 local terms energy: -154.320859 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -554.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.798241 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.001 local terms energy: -150.316565 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -554.161260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603130 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.175 local terms energy: -149.324337 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.138745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187387 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.003 local terms energy: -164.695654 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -51.048 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -595.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861186 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.002 local terms energy: -160.570758 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.138 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.179136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609590 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -157.805890 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.218 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.334068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617947 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.003 local terms energy: -151.744070 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -579.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738048 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.001 local terms energy: -152.633520 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.271883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905774 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.241 local terms energy: -151.566904 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -568.510771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.627510 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.005 local terms energy: -151.691536 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.763 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -571.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883831 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.924138 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.392 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -555.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624021 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.002 local terms energy: -137.127459 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -544.173885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534957 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -155.509 Base-Backbone interact. energy: 0.964 local terms energy: -146.938609 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.376138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788983 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.075 local terms energy: -163.305679 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.158 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -597.574144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817161 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.003 local terms energy: -157.417559 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -52.374 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.357498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682298 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.042 local terms energy: -153.386004 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.113670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211365 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -158.238940 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.537 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.355587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561419 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.005 local terms energy: -147.055940 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.841445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932754 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.000 local terms energy: -147.191121 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -569.058203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515149 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.001 local terms energy: -151.145707 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -571.816506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876492 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.035 local terms energy: -147.087929 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.652 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -548.017432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451489 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -155.883 Base-Backbone interact. energy: 0.114 local terms energy: -137.191847 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -549.772739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.316472 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -155.946 Base-Backbone interact. energy: 1.024 local terms energy: -137.721769 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.660260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763447 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.000 local terms energy: -165.493624 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.948 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.611832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.611832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820662 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.003 local terms energy: -157.904096 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.332 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.583738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664316 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.000 local terms energy: -154.802879 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.272 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -587.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.140006 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.310 local terms energy: -159.672898 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -582.344600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478083 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.002 local terms energy: -155.357893 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -565.034462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451616 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.291 local terms energy: -147.943959 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.148504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498320 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.122 local terms energy: -148.195805 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -567.319567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712400 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.269 local terms energy: -149.202085 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -559.928816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576812 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.008 local terms energy: -151.001408 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -552.620948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771051 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.004 local terms energy: -147.339459 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -51.303 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.826903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046188 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.005 local terms energy: -172.213404 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.865 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.137810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215666 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -175.848 Base-Backbone interact. energy: -0.000 local terms energy: -160.747799 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.376 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -602.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253770 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.240 local terms energy: -161.682128 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -591.253961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346995 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.046 local terms energy: -152.452183 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.118380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300916 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.041 local terms energy: -148.876727 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -574.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085648 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.001 local terms energy: -148.737656 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.580 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -574.636027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847194 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.009 local terms energy: -154.494820 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293389 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.000 local terms energy: -147.073855 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -549.020347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.228333 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.001 local terms energy: -139.557958 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -531.783547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.783547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497368 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.018 local terms energy: -141.613940 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871091 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.005 local terms energy: -168.184036 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617080 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.575 local terms energy: -167.326530 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -587.803582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109363 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.830 local terms energy: -150.370891 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.525594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810426 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.006 local terms energy: -149.869851 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -591.294505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483271 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.032 local terms energy: -159.069498 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -46.429 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: 365 Temperature: 1.150000 Total energy: -574.003108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341353 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.005 local terms energy: -143.354460 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -577.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570040 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.002 local terms energy: -150.231737 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -561.555556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845497 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.212 local terms energy: -147.206178 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -565.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063986 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.003 local terms energy: -150.192148 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.884 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -536.630885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000138 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.142 local terms energy: -132.364786 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -45.962 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.942693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.942693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.359393 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.000 local terms energy: -165.222171 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.170032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546072 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -167.687268 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.568292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743994 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.003 local terms energy: -147.839315 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.653 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109656 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.061 local terms energy: -153.043782 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.404 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -584.083835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158741 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -153.573962 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -580.861117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127458 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.003 local terms energy: -152.019457 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -569.487008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806285 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.173 local terms energy: -147.910592 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698417 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.275 local terms energy: -150.981534 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -560.997599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758314 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.574 local terms energy: -160.604460 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -548.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928912 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.045 local terms energy: -137.374114 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -615.556002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750350 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.006 local terms energy: -163.978704 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -594.129481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409645 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.041 local terms energy: -157.445390 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.626189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732573 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.240 local terms energy: -156.632558 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.435 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -586.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449396 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.003 local terms energy: -147.530003 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -588.252965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437162 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.002 local terms energy: -158.464270 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.903 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.669976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923805 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.083 local terms energy: -154.171728 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.183319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406039 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.578 local terms energy: -146.305194 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -556.696392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112915 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.239 local terms energy: -146.529662 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -559.576555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973925 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.053 local terms energy: -142.347949 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -544.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517725 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.008 local terms energy: -136.849671 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.414 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.395998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764853 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.001 local terms energy: -163.287717 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -591.606894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670892 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.042 local terms energy: -156.949647 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.578443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796805 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.044 local terms energy: -158.555650 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.104673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180701 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.002 local terms energy: -153.469542 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.026307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313083 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.576 local terms energy: -149.782479 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.856364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005846 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.163 local terms energy: -155.234012 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -572.112875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352604 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.002 local terms energy: -151.335971 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -559.574482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955296 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.002 local terms energy: -139.802785 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.368 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -569.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104474 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.073 local terms energy: -148.385066 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -564.879750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270052 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -160.117 Base-Backbone interact. energy: 0.374 local terms energy: -150.331744 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -50.379 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.508283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656541 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.002 local terms energy: -160.223731 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.073459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353532 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.001 local terms energy: -156.107858 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.291164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.291164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606270 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.156 local terms energy: -161.344667 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.643876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876048 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.000 local terms energy: -158.267552 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -579.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277308 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.035 local terms energy: -153.906828 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -578.030357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330606 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.207 local terms energy: -145.942909 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -588.918913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172725 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.000 local terms energy: -162.103697 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -560.615268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772525 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.006 local terms energy: -138.842386 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.325 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: 369 Temperature: 1.300000 Total energy: -559.592441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331198 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.003 local terms energy: -148.103363 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -540.509512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221683 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.011 local terms energy: -136.569758 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -601.485023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667994 (E_RNA) where: Base-Base interactions energy: -445.388 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.043 local terms energy: -156.236937 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.122 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -603.861719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056466 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.003 local terms energy: -163.807526 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.225128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405394 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.009 local terms energy: -160.076040 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -586.049650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.049650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319038 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.239 local terms energy: -163.413316 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.924282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600154 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.575 local terms energy: -157.756211 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.805936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842639 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -165.791602 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -578.643558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350791 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.290 local terms energy: -151.224999 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -566.219407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022366 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.138 local terms energy: -152.712272 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -556.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457414 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.004 local terms energy: -152.951743 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.954 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -543.313921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476595 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.576 local terms energy: -131.971949 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -606.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653426 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.002 local terms energy: -160.260747 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -48.304 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651380 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.000 local terms energy: -156.058661 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -593.655093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316555 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.362919 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -585.215056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371625 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.217 local terms energy: -156.641035 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -584.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406617 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.716820 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.237 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: 371 Temperature: 1.150000 Total energy: -568.205181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436279 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.001 local terms energy: -148.032385 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -572.801783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.801783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840510 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.122 local terms energy: -146.016425 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.483262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086439 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.241 local terms energy: -146.810279 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -549.619106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869275 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.022 local terms energy: -139.088900 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -549.446072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303974 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -153.761 Base-Backbone interact. energy: -1.124 local terms energy: -148.562373 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.920 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.772534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.772534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910527 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.865 local terms energy: -173.274342 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -607.312765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459989 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.002 local terms energy: -167.791542 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.149118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195608 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.439381 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265462 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.122 local terms energy: -155.089313 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -581.262954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014051 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -147.610422 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.380573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612217 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.000 local terms energy: -154.118921 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.614 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -555.451889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590646 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.003 local terms energy: -133.966435 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.149 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -569.808395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431488 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.006 local terms energy: -149.140760 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.681 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -553.716896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986833 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.013 local terms energy: -133.907443 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.817 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -538.753446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366074 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.163 local terms energy: -140.934834 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.593102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697803 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.006 local terms energy: -159.363380 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -51.171 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -606.712482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717401 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.575 local terms energy: -162.722714 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -604.217604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378369 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.000 local terms energy: -164.254513 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -586.606343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815636 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.000 local terms energy: -154.337494 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.900 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: 373 Temperature: 1.100000 Total energy: -577.540276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932343 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.157 local terms energy: -152.031900 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -565.809593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158276 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.003 local terms energy: -145.955481 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -46.357 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -571.404476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859368 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.157 local terms energy: -149.254748 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -564.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339209 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.217 local terms energy: -147.048562 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -542.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132044 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.077 local terms energy: -129.583537 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.400 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -545.528120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403690 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.001 local terms energy: -148.443392 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.795483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005312 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.009 local terms energy: -168.725471 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -605.097408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426207 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.000 local terms energy: -165.387625 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.610 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -595.488017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705048 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.005 local terms energy: -165.533366 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.629 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -587.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966101 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -163.624565 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.567 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -580.492719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163867 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -167.909 Base-Backbone interact. energy: 0.862 local terms energy: -153.968051 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.572185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905945 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -152.883635 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -570.547572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715389 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.023 local terms energy: -149.410883 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -567.967418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574257 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -148.190259 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -529.906039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.906039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079644 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.317 local terms energy: -140.362471 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -537.235801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656411 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.125 local terms energy: -134.192323 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -610.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.866898 (E_RNA) where: Base-Base interactions energy: -445.493 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.372956 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.690 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.673842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396457 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.005 local terms energy: -161.200245 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -594.800036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949024 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -151.331956 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -585.126588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260844 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.115 local terms energy: -152.967645 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.421 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048506 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.003 local terms energy: -158.812518 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -575.208032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.208032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672996 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -150.984065 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -567.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406898 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.002 local terms energy: -150.035703 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -563.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.047390 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.323 local terms energy: -149.635292 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.745 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -556.776574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148946 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -135.646199 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -549.096712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261996 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.077 local terms energy: -133.670438 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260200 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.418183 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.265 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: 376 Temperature: 0.950000 Total energy: -595.528654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.528654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755265 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -154.801994 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -610.455935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697732 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.000 local terms energy: -169.160157 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.109829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552326 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.938909 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.478 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: 376 Temperature: 1.100000 Total energy: -574.593695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801470 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.239 local terms energy: -150.499622 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.629 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -573.329770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733751 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.001 local terms energy: -155.132891 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -567.759569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.856823 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.017 local terms energy: -145.351207 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -561.444869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627558 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.010 local terms energy: -146.374365 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.483 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -561.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163077 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -144.214539 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -527.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771588 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.003 local terms energy: -133.150160 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -620.903434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.903434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.990361 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.077 local terms energy: -172.654279 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.613628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916036 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.001 local terms energy: -171.905495 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.297 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: 377 Temperature: 1.000000 Total energy: -589.650706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983214 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.124 local terms energy: -161.200951 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -588.434000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713579 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.003 local terms energy: -153.675121 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.588852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039346 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.000 local terms energy: -167.583911 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864407 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.122 local terms energy: -154.683992 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -569.402221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.402221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802955 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.277 local terms energy: -154.174238 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -561.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333302 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.575 local terms energy: -147.826488 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.934 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -558.363200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814913 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.302 local terms energy: -146.356057 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -546.850972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175591 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.036 local terms energy: -144.397353 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.003892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193590 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.001 local terms energy: -167.247526 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.931 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -597.773032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891075 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.011 local terms energy: -151.347304 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -50.369 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -589.173107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408420 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.029 local terms energy: -156.198766 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.528 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.399471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730567 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.001 local terms energy: -154.769505 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -579.880712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268487 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.000 local terms energy: -154.945301 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -570.857531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156376 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.043 local terms energy: -140.655345 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.486918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689923 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -143.135444 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -561.167890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487550 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -137.984486 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -541.980007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618326 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.345 local terms energy: -140.088751 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -46.728 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -555.234516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380583 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.001 local terms energy: -156.784463 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.289298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494389 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.000 local terms energy: -168.325065 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.701 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.349622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446342 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.989168 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -595.339096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654450 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.006 local terms energy: -168.288664 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.864229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926826 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.002 local terms energy: -151.101217 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.702098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755028 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.037 local terms energy: -152.804587 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.533510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702136 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.578 local terms energy: -146.235291 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.215 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -579.983992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175616 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.006 local terms energy: -161.876554 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.118 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: 379 Temperature: 1.250000 Total energy: -560.560911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901028 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.000 local terms energy: -150.027204 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.890 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -536.695183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929136 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.003 local terms energy: -129.418525 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -48.405 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -542.830822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321142 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.003 local terms energy: -134.061483 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -613.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824465 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.254690 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -52.517 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -611.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.050893 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.058759 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576051 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.002 local terms energy: -153.796287 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.495 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.824088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039987 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -154.515775 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -588.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131951 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.044 local terms energy: -154.200838 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.246 (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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -564.215982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882448 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -155.645 Base-Backbone interact. energy: 0.300 local terms energy: -157.380726 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.487 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.591320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279114 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.472059 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.111 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -556.430951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696473 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.005 local terms energy: -147.442440 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -555.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993776 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.009 local terms energy: -140.018743 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.928 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -535.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344025 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.198 local terms energy: -127.047723 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -608.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772902 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -176.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.203678 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -52.650 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -604.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663338 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.076 local terms energy: -156.922829 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.922 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.054117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172366 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.600016 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.232 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: 381 Temperature: 1.050000 Total energy: -590.986233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141045 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -158.245849 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -567.023150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.257672 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.003 local terms energy: -138.033021 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.394932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.394932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075422 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.006502 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.222 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -551.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327457 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.315 local terms energy: -140.060954 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -554.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531642 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.002 local terms energy: -138.586199 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -554.888321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465113 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.010 local terms energy: -148.906350 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.452 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: 381 Temperature: 1.350000 Total energy: -530.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791500 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.020 local terms energy: -135.709607 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.243537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.243537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.573444 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.002 local terms energy: -170.638683 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.662 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -609.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103343 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.331 local terms energy: -168.961923 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820499 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.046 local terms energy: -160.736767 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -597.563944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669581 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.004 local terms energy: -158.805456 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.397906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442296 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.000 local terms energy: -152.380382 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -585.467884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229845 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.551617 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -51.300 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603598 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.001 local terms energy: -137.806800 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.116147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.563542 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.325 local terms energy: -136.477724 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.702 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -567.734450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213383 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.280 local terms energy: -154.873064 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -51.507 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -532.644271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249893 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.009 local terms energy: -139.912169 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.749359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885107 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -171.330181 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.151037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438749 (E_RNA) where: Base-Base interactions energy: -444.621 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.001 local terms energy: -159.816958 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -595.100654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427220 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.002 local terms energy: -158.089746 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.905444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050199 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.002 local terms energy: -146.118458 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.182 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -587.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425262 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.003 local terms energy: -159.326243 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.586 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -582.318105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556987 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.157 local terms energy: -158.301252 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.160 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -573.763306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946340 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.240 local terms energy: -148.134957 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.843 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -548.532744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739031 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.005 local terms energy: -146.503988 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.035 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -557.854267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021262 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.003 local terms energy: -147.293813 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -543.277429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635312 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.072 local terms energy: -122.482987 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076148 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.002 local terms energy: -170.041531 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.259795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328851 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.041 local terms energy: -163.474307 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -596.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268815 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.447538 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.635850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847794 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.042 local terms energy: -153.513907 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.111 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930548 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.334 local terms energy: -163.109465 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -569.277863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976396 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.123 local terms energy: -155.590260 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -542.990203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352233 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.011 local terms energy: -132.946426 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -572.501911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980721 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.156 local terms energy: -151.493669 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.908 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -554.622248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.622248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009755 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.002 local terms energy: -139.550425 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -47.885 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -545.216846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992061 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.005 local terms energy: -135.619218 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.211940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304975 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.001 local terms energy: -161.312619 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -602.022920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305329 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.003 local terms energy: -165.691389 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356754 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.007 local terms energy: -155.173346 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.870 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -608.103976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254799 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.001 local terms energy: -167.203779 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.787 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -590.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036362 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.001 local terms energy: -159.159202 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.738809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882518 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.892125 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -556.447955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.939079 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.011 local terms energy: -148.857436 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -548.539288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684192 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -142.012209 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -559.089216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.424097 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.166 local terms energy: -145.129624 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -546.840952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921362 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.013 local terms energy: -142.640083 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.437504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524513 (E_RNA) where: Base-Base interactions energy: -453.328 where: short stacking energy: -177.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.196242 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -607.385331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.385331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.555406 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.000 local terms energy: -163.414230 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -593.735295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020990 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.677419 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -51.465 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -595.458603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658829 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.002 local terms energy: -163.657669 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -584.565170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890118 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.077 local terms energy: -158.237019 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.093925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365907 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.007 local terms energy: -146.235567 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -48.175 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -549.640084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822496 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.205 local terms energy: -139.285224 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -550.930570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486768 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -154.829 Base-Backbone interact. energy: 1.731 local terms energy: -138.538199 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -46.574 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -560.963306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273497 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.001 local terms energy: -150.709284 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -552.925960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505303 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.003 local terms energy: -148.572600 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.861 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -613.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.317625 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.122 local terms energy: -165.391159 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.199 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -597.003084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148267 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.003 local terms energy: -157.814670 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.457 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.180838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379423 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.002 local terms energy: -150.800206 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.578033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670767 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.003 local terms energy: -153.658292 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -591.139758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251178 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.002 local terms energy: -163.213662 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.579 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.255335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561893 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.007 local terms energy: -151.972076 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -574.303774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597518 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -147.906404 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.512175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689964 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.029 local terms energy: -151.067581 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -563.126215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301452 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -137.452660 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -542.385578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882352 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -156.987 Base-Backbone interact. energy: 0.220 local terms energy: -135.781758 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -617.675901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.703475 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.000 local terms energy: -173.257312 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.112360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267922 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.190102 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -602.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537346 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.013 local terms energy: -166.362175 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.397442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063892 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.001 local terms energy: -155.026037 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.725 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.329015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609114 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.607 local terms energy: -156.809994 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -578.618846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999806 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.125 local terms energy: -155.127122 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -47.851 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -576.904877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186542 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.001 local terms energy: -152.975254 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.966 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -575.410756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802017 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.218 local terms energy: -156.020599 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -565.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954285 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -160.246 Base-Backbone interact. energy: 1.050 local terms energy: -142.405066 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.469 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: 388 Temperature: 1.350000 Total energy: -538.522084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327809 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.021 local terms energy: -140.237812 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -614.796050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.097060 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.122 local terms energy: -175.174228 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -601.230275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688744 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.166 local terms energy: -162.614119 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137727 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -166.121520 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.907 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.742466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920595 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -151.776536 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -594.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001068 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.004 local terms energy: -162.016899 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.572 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -573.986458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037521 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.783 local terms energy: -159.990878 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 1.051 (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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -574.073536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555549 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.002 local terms energy: -156.149575 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.214 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -570.313315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659487 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.001 local terms energy: -148.539159 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -551.967586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044675 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -138.764857 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -49.143 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: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -543.773146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898745 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.002 local terms energy: -144.505017 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -51.546 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -612.307096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686735 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.004 local terms energy: -171.944657 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.999 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: 390 Temperature: 0.950000 Total energy: -604.728104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872739 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.240 local terms energy: -164.692608 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.103 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -603.010093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314397 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.000 local terms energy: -166.647272 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.082 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: 390 Temperature: 1.050000 Total energy: -594.134494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741239 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.003 local terms energy: -155.589620 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -586.980680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268203 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.212 local terms energy: -154.324757 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -576.220228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243459 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.006 local terms energy: -153.415324 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -570.841935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338053 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.447192 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -559.998808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691129 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -130.146484 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -536.041690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.041690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971027 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.001 local terms energy: -137.077859 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -562.145667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277689 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.000 local terms energy: -149.622153 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.502 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: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -609.230579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471961 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.008 local terms energy: -172.027709 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.354 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.756063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803958 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.000 local terms energy: -169.288773 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.632243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917405 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.000 local terms energy: -157.129023 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.073077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.390040 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -165.040153 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.502 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -591.830708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359037 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.137240 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.620 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.465501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641301 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.456 local terms energy: -148.216683 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -571.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827413 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.004 local terms energy: -154.098554 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -561.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658929 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.001 local terms energy: -132.802862 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -553.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147422 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.001 local terms energy: -138.927105 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -50.509 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -540.353599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975298 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.001 local terms energy: -136.424511 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -48.229 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -604.908145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047886 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.043 local terms energy: -170.877941 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.182 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.830800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239787 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.007 local terms energy: -175.900134 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.533720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797560 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.125 local terms energy: -162.107490 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.861847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012208 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.008 local terms energy: -152.160011 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -49.643 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -577.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941737 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -149.274648 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.431 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049018 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.003 local terms energy: -144.369853 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.725 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -572.107904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609839 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.005 local terms energy: -147.643335 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -49.086 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -561.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097838 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.002 local terms energy: -149.861966 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -50.421 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -553.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792751 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.001 local terms energy: -136.339833 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -561.796164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357148 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.005 local terms energy: -140.858045 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.731536 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.604201 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -52.664 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: 393 Temperature: 0.950000 Total energy: -598.951701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135436 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.886285 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -51.352 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.487585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.771540 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.004 local terms energy: -159.286497 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.828 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -597.097354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671254 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.000 local terms energy: -162.872520 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -590.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056990 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.002 local terms energy: -152.804900 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.947 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.977696 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.240 local terms energy: -153.643828 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.022764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631116 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.003 local terms energy: -150.368867 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.639 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -561.916604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397270 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.002 local terms energy: -146.934785 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.169 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -547.203009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634949 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.041 local terms energy: -145.103049 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -553.314972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151778 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.289 local terms energy: -124.736110 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -5.418 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.837 (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: 394 Temperature: 0.900000 Total energy: -610.834080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112919 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.002 local terms energy: -168.905156 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.019 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -595.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453734 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.006 local terms energy: -159.834182 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -48.581 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: 394 Temperature: 1.000000 Total energy: -601.532810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706794 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.001 local terms energy: -154.430077 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.529452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579249 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -156.616317 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -582.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608600 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.000 local terms energy: -159.549090 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.670132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781827 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.019 local terms energy: -151.138713 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.586 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -573.844696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163415 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.000 local terms energy: -148.883142 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -569.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945765 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.002 local terms energy: -142.315870 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -551.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444597 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.002 local terms energy: -145.729514 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.254 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -548.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837284 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.239 local terms energy: -137.106285 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922387 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.044 local terms energy: -163.809831 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.086081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.086081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627252 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.126 local terms energy: -160.977932 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.113 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -587.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996783 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -165.181 Base-Backbone interact. energy: 0.875 local terms energy: -159.198267 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -592.762737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353104 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -171.044 Base-Backbone interact. energy: 1.291 local terms energy: -159.342849 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -584.413356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548668 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.002 local terms energy: -151.035337 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.880 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -574.612054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680862 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.198 local terms energy: -142.595973 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -580.070162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431405 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.007 local terms energy: -160.051272 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.690 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.209868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385557 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.217 local terms energy: -135.375445 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.860836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789768 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -157.917 Base-Backbone interact. energy: 0.204 local terms energy: -145.957730 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -546.875157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365780 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.244 local terms energy: -146.208641 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.501 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: 396 Temperature: 0.900000 Total energy: -611.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838489 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.012 local terms energy: -168.930989 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.883 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -609.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429784 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.000 local terms energy: -162.654649 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.600 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175274 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.045 local terms energy: -154.882495 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -599.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725839 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.005 local terms energy: -153.359863 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649127 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.156 local terms energy: -150.532841 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -578.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452860 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.046 local terms energy: -161.015312 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -563.058256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194364 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.052 local terms energy: -134.090852 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -574.089393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583785 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.052473 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.124 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -545.412582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911078 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.008 local terms energy: -134.411562 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -544.757631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149456 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.062 local terms energy: -139.152532 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -609.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087767 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -167.959709 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -607.111030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423763 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.010 local terms energy: -165.923761 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.953228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205889 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.042 local terms energy: -161.622170 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.752 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -596.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991367 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.044 local terms energy: -158.893806 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.553 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: 397 Temperature: 1.100000 Total energy: -579.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542459 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.003 local terms energy: -158.636328 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.375 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: 397 Temperature: 1.150000 Total energy: -560.124756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335047 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.003 local terms energy: -140.741703 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -567.258119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842162 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.001 local terms energy: -143.916336 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -564.690941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130811 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.011 local terms energy: -138.931521 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -553.241359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974719 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.672 local terms energy: -141.511394 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -46.515 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -550.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996681 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.008 local terms energy: -143.881504 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.455539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729006 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.000 local terms energy: -165.262091 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.001327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.333234 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -176.575 Base-Backbone interact. energy: -0.478 local terms energy: -160.042828 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.451960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618773 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.653891 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.773 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.124628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489475 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.131714 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.040 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -585.717526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105667 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.316 local terms energy: -153.307581 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -566.662357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149193 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.123 local terms energy: -154.356443 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -585.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620556 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.477 local terms energy: -160.387947 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -554.093635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511443 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -137.460225 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -560.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859879 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.002 local terms energy: -146.500584 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.127 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: 398 Temperature: 1.350000 Total energy: -543.905389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563262 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.217 local terms energy: -123.599760 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -619.201803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.201803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.258978 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.239 local terms energy: -176.556957 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -53.208 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: 399 Temperature: 0.950000 Total energy: -604.377253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.377253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700570 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.000 local terms energy: -171.001425 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -52.399 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -587.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875565 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.576 local terms energy: -158.707434 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -597.301754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540506 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.583323 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -50.172 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: 399 Temperature: 1.100000 Total energy: -574.581125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970675 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.049 local terms energy: -146.476419 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.187343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412656 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.043 local terms energy: -148.471212 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -561.086197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496121 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.413 local terms energy: -135.840695 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.992 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.673267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330425 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.002 local terms energy: -140.840415 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -566.404288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548159 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.028 local terms energy: -149.394572 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.391 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -549.762132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137021 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.002 local terms energy: -145.264193 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.472 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.848976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255705 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.003 local terms energy: -161.708293 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.785 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -610.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914077 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.002 local terms energy: -176.846976 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.060 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.628408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002628 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.013 local terms energy: -152.086961 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.827440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295700 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.681919 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.979 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -577.507652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543035 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.001 local terms energy: -151.236661 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.353 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -580.849064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047821 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -152.816915 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -563.790751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.957322 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.223 local terms energy: -144.505755 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -50.293 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.183399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681375 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.003 local terms energy: -142.488566 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.851 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -565.792635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078004 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.000 local terms energy: -144.431435 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.995 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -555.241534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.241534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764721 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -146.229808 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.027266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.027266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341131 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.002 local terms energy: -168.210796 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -606.101270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445870 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.001 local terms energy: -173.528014 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.404094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625617 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.000 local terms energy: -165.412559 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -580.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187656 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.003 local terms energy: -154.069357 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -577.111245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373368 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.174 local terms energy: -145.337496 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -567.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251821 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.004 local terms energy: -149.069679 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.405 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: 401 Temperature: 1.200000 Total energy: -586.939912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221294 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.044 local terms energy: -154.611820 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.121367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428538 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.071327 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758842 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.002 local terms energy: -131.749311 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.929 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -529.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976527 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.010 local terms energy: -124.272032 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.687209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.848357 (E_RNA) where: Base-Base interactions energy: -446.469 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.280 local terms energy: -164.099540 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -606.090275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656735 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -162.889046 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.145 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -601.857955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169595 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.003 local terms energy: -165.340178 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.577 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.744169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886201 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.219 local terms energy: -152.544529 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.449765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704196 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.534170 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -565.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224039 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.151 local terms energy: -145.549411 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -575.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000441 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.002 local terms energy: -149.817381 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -571.086936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416162 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.040 local terms energy: -141.518772 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -561.572942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786110 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.003 local terms energy: -136.632855 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -528.235332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951431 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.029 local terms energy: -134.449983 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585070 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.259055 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -607.975177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171071 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.318333 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.629642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062155 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.008 local terms energy: -159.177071 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.231653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343333 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -149.341861 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -573.378114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785194 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -162.558 Base-Backbone interact. energy: 0.435 local terms energy: -151.912500 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.160 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -579.391829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820003 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.002 local terms energy: -151.407318 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.012050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262255 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.002 local terms energy: -146.331308 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.959 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -548.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386086 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.002 local terms energy: -143.327361 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -557.803526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246076 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.588 local terms energy: -160.304095 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.614 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: 403 Temperature: 1.350000 Total energy: -524.590660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161340 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.620 local terms energy: -131.990961 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -44.091 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.345190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616525 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -166.195354 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -605.790359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956886 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -169.746 Base-Backbone interact. energy: 1.050 local terms energy: -165.766909 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.574 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: 404 Temperature: 1.000000 Total energy: -595.476803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627037 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.002 local terms energy: -150.509781 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -595.589400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597692 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.171 local terms energy: -163.403814 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.012637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238448 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -149.865281 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.628 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: 404 Temperature: 1.150000 Total energy: -573.680541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981992 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.014 local terms energy: -150.640499 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -572.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703635 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -160.758 Base-Backbone interact. energy: 2.255 local terms energy: -147.933869 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -556.823341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995011 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -155.701 Base-Backbone interact. energy: 0.398 local terms energy: -137.741534 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -568.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908835 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -159.068 Base-Backbone interact. energy: 1.621 local terms energy: -154.789293 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -545.024022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404472 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.448 local terms energy: -138.621248 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.065414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171316 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -168.699805 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.641 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.351663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912917 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.175 local terms energy: -161.108418 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -590.441657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767728 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.242 local terms energy: -159.935011 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.328 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: 405 Temperature: 1.050000 Total energy: -593.925710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029470 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -152.712958 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666671 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.849322 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.586927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844490 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -146.998975 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.406051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717771 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.018 local terms energy: -145.592121 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -558.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434029 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.759 local terms energy: -148.826610 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -551.123873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029998 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.095 local terms energy: -135.997127 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -552.214062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714395 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.007 local terms energy: -134.390403 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.485 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.864082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.864082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014077 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.007 local terms energy: -163.437605 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.645272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.645272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771525 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.048 local terms energy: -160.677365 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.045 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -600.519272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996712 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.246594 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -587.470089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554611 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.125 local terms energy: -158.362941 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.129 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -584.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679327 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.015 local terms energy: -147.368355 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047052 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.500693 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -582.319795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570554 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.603914 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.331490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.331490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220327 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.469 local terms energy: -146.752724 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -559.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765094 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.004 local terms energy: -144.140708 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -544.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515778 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.624 local terms energy: -140.552240 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.996554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289058 (E_RNA) where: Base-Base interactions energy: -446.440 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.006 local terms energy: -149.843252 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -605.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221924 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.318 local terms energy: -162.150822 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -605.700959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807249 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -170.523 Base-Backbone interact. energy: 0.869 local terms energy: -161.564197 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.819 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.171047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272473 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.331 local terms energy: -159.931872 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -594.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006688 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.001 local terms energy: -152.852527 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760333 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.002 local terms energy: -143.350766 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.227 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -575.757534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120403 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -148.071763 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.583 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: 407 Temperature: 1.250000 Total energy: -577.469888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771389 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.001 local terms energy: -150.634116 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -557.674981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.674981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418116 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.003 local terms energy: -141.990341 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -551.610856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329968 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.005 local terms energy: -138.737728 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -50.150 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721255 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -167.363534 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -585.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693262 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -168.542 Base-Backbone interact. energy: 0.992 local terms energy: -145.511196 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -588.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725048 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.031 local terms energy: -157.172954 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.355 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.932902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255507 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.008 local terms energy: -158.472647 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -572.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057232 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.290 local terms energy: -147.799558 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.047609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390578 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.042 local terms energy: -155.028556 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.290 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -558.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411595 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.240 local terms energy: -139.818736 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -555.753141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953306 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.002 local terms energy: -149.652760 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.866 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -551.738508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254369 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.027 local terms energy: -145.581903 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.340 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -552.678744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857247 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.147 local terms energy: -144.268315 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.943 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -611.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599969 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.002 local terms energy: -167.702818 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223073 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -163.509 Base-Backbone interact. energy: 0.656 local terms energy: -165.502872 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -597.528111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646801 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.239 local terms energy: -162.603157 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.489492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784289 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.004 local terms energy: -152.184650 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.651 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.795251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.795251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957969 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.002 local terms energy: -154.336449 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.646627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837952 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.042 local terms energy: -150.899992 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -585.276096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586090 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.786402 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -560.359670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.359670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513628 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.009 local terms energy: -143.532378 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -550.378898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165993 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.178 local terms energy: -138.744388 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -549.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848099 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.156 local terms energy: -150.671670 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438924 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.000 local terms energy: -161.660230 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -49.208 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -611.365969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458468 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.001 local terms energy: -165.985741 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -599.795680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888174 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.000 local terms energy: -164.038844 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -588.424367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.824564 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -157.680013 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -583.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337666 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -162.976521 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.505 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.263043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477637 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.001 local terms energy: -145.545208 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.555580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968718 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -139.284817 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.865 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.925314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357966 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -144.844104 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.365 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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -570.888571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151259 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.004 local terms energy: -149.553965 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -536.950132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257189 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.016 local terms energy: -136.081835 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.930600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.980686 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -171.548855 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.251109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422434 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.004 local terms energy: -162.991013 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -52.628 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: 411 Temperature: 1.000000 Total energy: -594.234624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440516 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.001 local terms energy: -162.830783 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.265676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418389 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.050 local terms energy: -153.187399 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853964 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -157.683381 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -580.207811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.207811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410927 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.004 local terms energy: -147.482268 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -557.358429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883161 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.820063 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -572.489143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563495 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.007 local terms energy: -146.463225 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.345 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -573.599429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863769 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.006 local terms energy: -152.622787 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -51.351 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -550.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663975 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.045 local terms energy: -137.347989 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.225102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.225102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443798 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -170.052 Base-Backbone interact. energy: 0.096 local terms energy: -161.726353 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.007 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -610.309233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566894 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.003 local terms energy: -167.312218 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -593.377267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522012 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.003 local terms energy: -156.618468 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -599.617158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940254 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.016 local terms energy: -160.113946 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.111640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203952 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.008 local terms energy: -151.008109 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.142 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: 412 Temperature: 1.150000 Total energy: -576.233915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474184 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -150.100296 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.330 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: 412 Temperature: 1.200000 Total energy: -575.274747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.491725 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.122 local terms energy: -157.689661 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.635 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -572.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581829 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.012 local terms energy: -151.884960 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.863 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -550.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303571 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.003 local terms energy: -143.448565 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -545.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477158 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -134.039164 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.704824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111565 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.001 local terms energy: -165.969158 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.911 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -603.614952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.050800 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.001 local terms energy: -165.283282 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -591.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086883 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.243 local terms energy: -164.836564 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.217339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.217339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657110 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.003 local terms energy: -153.308304 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.423900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506329 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.002 local terms energy: -150.513382 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.180988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204011 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.000 local terms energy: -143.056686 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -49.952 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.654820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970475 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.042 local terms energy: -152.461953 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.935 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -571.723495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124346 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.000 local terms energy: -160.553138 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -560.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898951 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.001 local terms energy: -151.572236 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -47.579 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -546.076447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.076447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649370 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.002 local terms energy: -125.744772 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -614.207704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432003 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.619556 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -607.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867679 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.019 local terms energy: -172.450064 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.433557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837765 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.123 local terms energy: -156.403219 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271990 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.008 local terms energy: -159.423218 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -585.637195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959435 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -156.360773 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.320 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.086983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409085 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.001 local terms energy: -148.624408 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -562.130488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483756 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.002 local terms energy: -142.135873 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -554.256866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408874 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -158.990 Base-Backbone interact. energy: -1.032 local terms energy: -137.488478 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -546.753433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062460 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.001 local terms energy: -147.758419 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -562.898478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336923 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.491949 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -624.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.244122 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.003 local terms energy: -174.012148 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.150542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681433 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.838366 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -594.249009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424538 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.040 local terms energy: -155.742542 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -580.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729495 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.003 local terms energy: -152.057406 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -585.575005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847925 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.013 local terms energy: -157.188971 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.690 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.689146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966427 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.007 local terms energy: -153.688180 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.753 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: 415 Temperature: 1.200000 Total energy: -576.312590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949126 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -149.188252 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -563.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333064 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.016 local terms energy: -153.706875 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -567.998546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239650 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.044 local terms energy: -149.679876 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.729 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: 415 Temperature: 1.350000 Total energy: -551.633805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223065 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.002 local terms energy: -136.092553 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -50.328 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -611.725980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781514 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.126 local terms energy: -169.565127 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.646 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.280153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485356 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.102986 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.909142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243074 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.000 local terms energy: -160.960723 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.788812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038187 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.125 local terms energy: -157.202628 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.249 (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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -585.153038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299225 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.122 local terms energy: -156.987185 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -573.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002098 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.008 local terms energy: -148.551122 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.965 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.269637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530172 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.266 local terms energy: -152.889461 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -565.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885349 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -140.979658 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.951 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -547.314419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540815 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.043 local terms energy: -127.669636 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.735 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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -543.439494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.439494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075650 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.004 local terms energy: -127.373817 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.625 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.826573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145020 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.571062 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.935708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352060 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.003 local terms energy: -165.056669 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.981 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.900823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208934 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.122 local terms energy: -159.789132 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.318 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.121585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231236 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.001 local terms energy: -148.377581 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.859 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -581.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495554 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.003 local terms energy: -153.025860 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.156 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: 417 Temperature: 1.150000 Total energy: -574.467148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689289 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -152.604379 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.961930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337061 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -148.449037 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -565.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111339 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.002 local terms energy: -146.168010 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -557.115914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778134 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -152.382297 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.910 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -541.506229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036068 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.001 local terms energy: -130.910190 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -613.876940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.876940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.214052 (E_RNA) where: Base-Base interactions energy: -448.945 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.268159 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -596.976391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373597 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.003 local terms energy: -166.052853 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -51.494 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -596.960585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067902 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.239 local terms energy: -151.546931 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -47.810 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551327 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.559 local terms energy: -159.797299 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.796591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525542 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.289 local terms energy: -156.445193 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.339034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548505 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.239 local terms energy: -155.822654 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.517 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -558.973841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379410 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.004 local terms energy: -140.701188 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.201 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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -553.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889617 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.002 local terms energy: -141.253665 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -531.838242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366697 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.002 local terms energy: -141.653033 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -541.011086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525143 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.008 local terms energy: -130.126373 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.022310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214658 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -163.727977 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -52.630 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: 419 Temperature: 0.950000 Total energy: -603.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367425 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.000 local terms energy: -156.305843 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.237 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.805645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365994 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.002 local terms energy: -155.204828 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -593.180414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604873 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.003 local terms energy: -163.599523 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -52.260 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -584.059624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332309 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -153.545229 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -581.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224631 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -155.533136 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.813 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -570.732629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204322 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.004 local terms energy: -155.650093 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.899 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -537.952790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.952790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587910 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.002 local terms energy: -132.822900 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -551.989537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431565 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.712 local terms energy: -129.044189 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -558.220860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238763 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.002 local terms energy: -148.192923 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.491 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -609.102835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536981 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -172.635630 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -596.952364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219950 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.002 local terms energy: -160.093197 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.013 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -605.915862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042976 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.005 local terms energy: -163.948445 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647402 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.294 local terms energy: -163.474316 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -585.075959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.075959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358261 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.123 local terms energy: -155.126136 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -578.600285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036311 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.141453 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -556.970548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116905 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.294 local terms energy: -144.248502 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -573.420721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713371 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.004 local terms energy: -139.377258 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.813 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -558.387324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097290 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.157 local terms energy: -142.931345 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -542.172006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580179 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.639 local terms energy: -132.844169 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -48.704 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -614.598593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.111107 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.000 local terms energy: -175.226392 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -49.592 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -601.744841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.045871 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.003 local terms energy: -157.873574 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.464397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.513153 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -155.514578 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.507603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866343 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.000 local terms energy: -159.953227 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.741846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103044 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.692223 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.581517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005370 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.005 local terms energy: -154.437524 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.350 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -568.908302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965407 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.042 local terms energy: -151.857844 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -568.427227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688529 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.002 local terms energy: -144.520036 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.125 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -565.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776500 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.009 local terms energy: -156.860350 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -539.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112887 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.001 local terms energy: -142.012832 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -45.050 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: 422 Temperature: 0.900000 Total energy: -610.255759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765336 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.117626 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -599.501020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662858 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.004 local terms energy: -162.663541 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -598.377495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772941 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.005 local terms energy: -165.435706 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -586.753290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976113 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.000 local terms energy: -155.383790 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.313 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.595751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886758 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.216 local terms energy: -161.556889 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -585.801030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098087 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.015 local terms energy: -158.740125 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -582.502299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757473 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.002 local terms energy: -151.849451 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.322 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -558.430622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.164928 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.577 local terms energy: -142.736414 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -561.088752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381827 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.006 local terms energy: -141.274633 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -542.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379156 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.002 local terms energy: -141.406779 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.471643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.471643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547648 (E_RNA) where: Base-Base interactions energy: -452.916 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.723557 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -604.102877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297139 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.044 local terms energy: -165.075443 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.485 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -587.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076503 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.281 local terms energy: -154.022774 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -596.164546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332281 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.740301 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.072 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -577.309653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473373 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.079 local terms energy: -149.854287 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -45.922 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -578.517191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011230 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.454 local terms energy: -147.782433 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.381750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585577 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.007 local terms energy: -156.938152 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325570 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.261 local terms energy: -151.375442 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -566.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807617 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.000 local terms energy: -144.850155 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -538.413092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852187 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.014 local terms energy: -133.481610 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -49.516 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402379 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -170.207535 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.523 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: 424 Temperature: 0.950000 Total energy: -607.336032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426508 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -167.224472 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.766 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -603.582507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644357 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.001 local terms energy: -162.909920 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -590.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940937 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.003 local terms energy: -151.672943 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.655719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946239 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.212 local terms energy: -150.005152 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -572.402715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815774 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.006 local terms energy: -150.787597 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.399 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286429 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.322 local terms energy: -158.222025 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -562.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444003 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.001 local terms energy: -142.928987 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -558.059891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673376 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.207 local terms energy: -147.883089 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.753 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -555.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232177 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -144.791944 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.420083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635010 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.001 local terms energy: -169.633068 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.524360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680546 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.002 local terms energy: -162.954461 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.957801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.064134 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.001 local terms energy: -159.532971 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.582 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: 425 Temperature: 1.050000 Total energy: -589.755583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009802 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.008 local terms energy: -160.705330 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814239 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -148.361388 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.688 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505410 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.199 local terms energy: -150.693885 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -563.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996994 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.002 local terms energy: -142.567050 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -47.926 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -582.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103487 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.005 local terms energy: -153.847453 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.929 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -551.529159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043661 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.125 local terms energy: -130.263942 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -555.833222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736404 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.001 local terms energy: -147.714994 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.647 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.362017 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -165.936278 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.855192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955790 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.132 local terms energy: -159.693813 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.722 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: 426 Temperature: 1.000000 Total energy: -595.323150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713689 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.122 local terms energy: -155.240245 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -592.043590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531849 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.004 local terms energy: -157.537169 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.566 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -573.704586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.488470 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.000 local terms energy: -154.796179 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -570.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292504 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.038 local terms energy: -149.808505 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -562.449871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.624607 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.003 local terms energy: -147.209820 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.334463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673619 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.096 local terms energy: -129.953070 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -558.854812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.421826 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.000 local terms energy: -153.261292 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.552 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -540.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216829 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.025 local terms energy: -140.348188 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.343912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615031 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.003 local terms energy: -168.664270 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -601.043410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171506 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.143036 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811603 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.123 local terms energy: -163.385383 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -51.008 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733217 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.000 local terms energy: -161.465719 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -585.548202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026927 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.012 local terms energy: -160.131598 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.205 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773210 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -165.552 Base-Backbone interact. energy: 1.117 local terms energy: -150.632981 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -571.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103446 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.158 local terms energy: -144.406667 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -571.795467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161510 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -145.122664 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -50.701 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -564.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764346 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.282 local terms energy: -140.244812 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -49.470 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -540.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.238711 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.616 local terms energy: -132.652753 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -611.607695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.607695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.941983 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.004 local terms energy: -164.278284 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -52.137 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: 428 Temperature: 0.950000 Total energy: -601.827196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102599 (E_RNA) where: Base-Base interactions energy: -441.844 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.257964 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.513198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694936 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.123 local terms energy: -167.156291 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796315 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.041 local terms energy: -155.128963 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.469 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -580.031665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149502 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.001 local terms energy: -145.243494 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -573.640100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824338 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.450068 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.184 (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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -558.291867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582487 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.001 local terms energy: -146.851746 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -573.318457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666247 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.044 local terms energy: -143.673291 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.183 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -563.544484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.833382 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -159.074 Base-Backbone interact. energy: 0.758 local terms energy: -149.185568 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.370 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -544.191544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646942 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.024 local terms energy: -147.737373 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -46.158 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -619.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.146461 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.001 local terms energy: -167.097953 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024201 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.041 local terms energy: -166.386472 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -597.104389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182398 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.004 local terms energy: -158.866880 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -51.525 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: 429 Temperature: 1.050000 Total energy: -594.261835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457302 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -159.009123 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.015 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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.014521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787193 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.212 local terms energy: -157.976974 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.190734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558727 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -150.091983 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -45.729 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.045420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219015 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.240 local terms energy: -141.944199 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -567.159516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696270 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.034322 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.739 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -556.082296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488380 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.001 local terms energy: -154.010319 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.484 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -537.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443036 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.175 local terms energy: -137.072470 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.523329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642793 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.042 local terms energy: -172.119492 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.095843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307513 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.012 local terms energy: -155.720699 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -604.482443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262629 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.000 local terms energy: -168.502889 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -51.806 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.622319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745521 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.663738 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.954 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.733683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894125 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.041 local terms energy: -159.678535 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -568.390290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584729 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.723 local terms energy: -152.556690 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855125 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.005 local terms energy: -151.911731 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.816 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: 430 Temperature: 1.250000 Total energy: -569.213525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468332 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.001 local terms energy: -143.150431 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.628 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -549.333067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531771 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.934794 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -550.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265488 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.006 local terms energy: -139.332433 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -45.688 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -604.472445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584709 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.409805 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -606.024356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331268 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.003 local terms energy: -166.665931 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -589.286015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811475 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -152.034093 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -592.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632401 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.000 local terms energy: -157.180566 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -586.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617609 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.126 local terms energy: -156.271080 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -577.906509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238194 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.212 local terms energy: -157.716341 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -569.311322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563379 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.000 local terms energy: -151.052945 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -547.909133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227043 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.005 local terms energy: -139.076395 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -556.417456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914447 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.000 local terms energy: -149.110205 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -530.386169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228019 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.005 local terms energy: -140.169964 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -46.171 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -617.750013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.750013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807643 (E_RNA) where: Base-Base interactions energy: -451.903 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.000 local terms energy: -165.903850 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -612.848447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.848447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144261 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.122 local terms energy: -168.001809 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.563 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.529735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593368 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.001 local terms energy: -164.155853 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.441 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -597.074773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285815 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.000 local terms energy: -163.185543 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -578.809750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353222 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.002 local terms energy: -160.943747 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -49.895 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -574.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601259 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.002 local terms energy: -149.191737 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.223312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826217 (E_RNA) where: Base-Base interactions energy: -426.217 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.240 local terms energy: -153.369798 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -49.550 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.848310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612772 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -135.452603 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -552.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940450 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -140.567395 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -539.922350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146924 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.576 local terms energy: -138.586487 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.351419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473041 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.565978 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -610.475500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850220 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.002 local terms energy: -171.923281 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -595.613243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784362 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.538885 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.296 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -580.538326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719575 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.004 local terms energy: -155.196474 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.085065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349944 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.001 local terms energy: -149.872576 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -573.729475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886187 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.014 local terms energy: -155.415392 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -570.091292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234463 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.012 local terms energy: -142.104156 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -47.563 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -552.155773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459037 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.592 local terms energy: -143.299703 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -46.339 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -542.989906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194066 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.004 local terms energy: -140.204742 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -46.281 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -541.430766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908976 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.005 local terms energy: -124.026064 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.160 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.466087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.466087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614792 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.000 local terms energy: -168.273777 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.811 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -606.799114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989674 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.122 local terms energy: -169.887277 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -597.328831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894229 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.007 local terms energy: -168.839253 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.452 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: 434 Temperature: 1.050000 Total energy: -598.093871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.152896 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.720926 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.901 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -563.822656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307281 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.067 local terms energy: -151.806330 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -568.172432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250556 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -137.968055 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.578352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080372 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -144.154829 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.630 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -574.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.500903 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.042 local terms energy: -149.042112 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -564.707427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852109 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.241 local terms energy: -155.424692 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.534 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -547.901167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144783 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.124 local terms energy: -132.350994 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.905 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.143886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.262851 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.002 local terms energy: -167.367523 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -606.243634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525558 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.004 local terms energy: -164.556211 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.950341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156084 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.002 local terms energy: -158.545339 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -595.017974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194330 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.002 local terms energy: -155.266551 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -585.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778825 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.173 local terms energy: -160.849924 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -579.697962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285546 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.098885 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.615 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -569.679411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049135 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.001 local terms energy: -145.238309 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -48.937 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: 435 Temperature: 1.250000 Total energy: -571.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910093 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.429516 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.985 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -550.154313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330062 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.123 local terms energy: -146.267763 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -543.858056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925431 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.003 local terms energy: -138.656169 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -612.598608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.754941 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.004 local terms energy: -165.682899 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.287508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.378413 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.007 local terms energy: -163.680277 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -593.549442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755696 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.385529 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000379 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.156 local terms energy: -155.885260 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -580.702867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166172 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.123 local terms energy: -156.018762 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.126 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.803052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128740 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.016 local terms energy: -160.597232 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.131177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454640 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.040712 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -565.165472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245701 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.044 local terms energy: -138.088801 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.957 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -551.127761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436892 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.002 local terms energy: -145.616415 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.078 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -547.993115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574480 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.012 local terms energy: -143.290928 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -609.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441729 (E_RNA) where: Base-Base interactions energy: -449.467 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.008 local terms energy: -159.966615 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.732584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070772 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.001 local terms energy: -154.453272 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.145 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.534696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644020 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.001 local terms energy: -162.411282 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.699 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.464699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134039 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.017 local terms energy: -156.586811 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -571.344680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737348 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.624 local terms energy: -142.074952 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -580.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266022 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -157.046006 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.501721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730212 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.022 local terms energy: -146.233957 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -557.238147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461482 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.005 local terms energy: -138.373990 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -554.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274115 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.001 local terms energy: -156.723134 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -549.142130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424729 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.125 local terms energy: -137.041780 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345348 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.000 local terms energy: -162.497107 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.544 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: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027599 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -171.157 Base-Backbone interact. energy: 2.519 local terms energy: -157.690044 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137009 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.001 local terms energy: -161.720979 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267765 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -152.671254 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -579.768684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414883 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.028 local terms energy: -153.014378 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -571.377987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564213 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.221 local terms energy: -151.928188 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.116151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532112 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -138.093452 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156392 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.011 local terms energy: -145.676353 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -47.955 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -552.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213122 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.028 local terms energy: -137.322931 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -544.260644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.643981 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -164.405 Base-Backbone interact. energy: 0.724 local terms energy: -136.733271 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -615.225808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.225808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.437328 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.000 local terms energy: -167.710458 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -601.769053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309803 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.844896 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.884 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.134988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222160 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.008 local terms energy: -162.905682 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.163 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -586.746797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044012 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -148.862908 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -565.934524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411534 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.002 local terms energy: -147.447908 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -567.038033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472832 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -165.853 Base-Backbone interact. energy: 0.274 local terms energy: -147.812711 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -562.802003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173011 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.003 local terms energy: -148.520475 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -47.333 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -555.285626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547285 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.004 local terms energy: -129.259850 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -565.440482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676040 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.005 local terms energy: -153.235996 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.406 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -560.033857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705567 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.003 local terms energy: -149.110698 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.115781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182369 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.010 local terms energy: -156.757372 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.896 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: 440 Temperature: 0.950000 Total energy: -603.236465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327027 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.282 local terms energy: -158.185122 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.084918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338513 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.017 local terms energy: -154.670437 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.590491 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.014 local terms energy: -159.816715 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -584.433073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097433 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.001 local terms energy: -153.260424 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.664 (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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223317 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.126 local terms energy: -147.626258 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -49.839 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -572.583527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119544 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.279 local terms energy: -157.651333 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.919 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.344936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511204 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.157 local terms energy: -133.129557 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -559.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335684 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.000 local terms energy: -152.598894 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -556.213039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.213039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804450 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.247 local terms energy: -136.731470 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -608.160144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.160144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533217 (E_RNA) where: Base-Base interactions energy: -446.660 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.290 local terms energy: -161.583209 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -605.999308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289944 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.023477 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536058 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -161.698065 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.477607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544757 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.168613 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -576.950939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125499 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.001 local terms energy: -148.634021 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -578.433355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680203 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.007 local terms energy: -149.989278 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -570.148275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289638 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.122 local terms energy: -154.747378 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.432 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -585.937668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270940 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -154.286084 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -549.428719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191800 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.009 local terms energy: -143.882794 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -560.202957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737825 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.280 local terms energy: -148.719759 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.852 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.689497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886705 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.413 local terms energy: -169.548984 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -597.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385776 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.600948 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.423 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: 442 Temperature: 1.000000 Total energy: -597.197862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407583 (E_RNA) where: Base-Base interactions energy: -439.596 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.002 local terms energy: -157.809354 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.485 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: 442 Temperature: 1.050000 Total energy: -585.991770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852358 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.170584 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.218678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.447100 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.003 local terms energy: -150.127626 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.114 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -593.551018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702164 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.000 local terms energy: -165.224783 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.937 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.390793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771129 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -146.256588 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -563.568976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003751 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -138.249425 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.695 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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -558.496917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854689 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.023 local terms energy: -134.893964 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -543.520307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.520307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103773 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.002 local terms energy: -138.801329 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -607.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.550291 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.019 local terms energy: -166.903556 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853188 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.003 local terms energy: -163.416530 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -584.396859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812665 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.002 local terms energy: -160.471235 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -50.964 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -594.741601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060916 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.001 local terms energy: -155.435163 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.453 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -582.635219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993775 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.014 local terms energy: -148.843129 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -587.703622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175889 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.001 local terms energy: -158.603278 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -572.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430303 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.002 local terms energy: -150.111954 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.654 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966835 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -141.535851 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -565.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605057 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.284 local terms energy: -145.413247 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -552.523607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.523607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816967 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.001 local terms energy: -145.496837 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -617.883483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.883483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231837 (E_RNA) where: Base-Base interactions energy: -451.176 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.239 local terms energy: -166.816903 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.316 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.958519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309603 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.252 local terms energy: -162.602855 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.939 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -599.038058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153509 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.042 local terms energy: -165.630860 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.778 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881415 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -144.815086 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -583.831323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236838 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -154.218974 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.159 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.792828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284237 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.006 local terms energy: -153.625229 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436554 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.001 local terms energy: -148.452323 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.368 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -556.565267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771878 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.630 local terms energy: -144.743950 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -44.701 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -560.718389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053364 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.000 local terms energy: -140.304284 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -561.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982468 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -160.455 Base-Backbone interact. energy: 0.400 local terms energy: -160.278346 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.257177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438181 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.008 local terms energy: -164.354513 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -606.571979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865421 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.002 local terms energy: -168.261414 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -596.934628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082300 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.020 local terms energy: -159.937236 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.383 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: 445 Temperature: 1.050000 Total energy: -590.566858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.748666 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.012 local terms energy: -168.094040 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -582.706763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159494 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.002 local terms energy: -151.155034 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.560 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.739724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940469 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.006 local terms energy: -155.661005 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -555.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894849 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.006 local terms energy: -136.344093 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -49.657 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -563.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995852 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.078 local terms energy: -147.136160 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.407 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: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -555.205918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356990 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.170 local terms energy: -146.837196 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.658 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -551.286334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621994 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -159.841 Base-Backbone interact. energy: 1.014 local terms energy: -145.253859 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.742 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -608.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815266 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -177.481 Base-Backbone interact. energy: -0.001 local terms energy: -157.578192 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -51.185 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: 446 Temperature: 0.950000 Total energy: -606.144100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203234 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.008 local terms energy: -164.571288 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.059 (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: 446 Temperature: 1.000000 Total energy: -596.738467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884169 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.734534 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.506 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: 446 Temperature: 1.050000 Total energy: -592.327280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722968 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.755352 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.310300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606293 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.200 local terms energy: -154.937002 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -572.082640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726426 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.118 local terms energy: -158.834844 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -50.295 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -565.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112202 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.025 local terms energy: -142.166486 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -554.162095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512202 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.009 local terms energy: -141.105572 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -49.323 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -553.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162641 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.001 local terms energy: -138.281377 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -552.103270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729637 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.003 local terms energy: -136.763566 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -601.018095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430627 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.000 local terms energy: -161.779452 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -599.214550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239485 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -158.493148 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.105524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180594 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.041 local terms energy: -162.729966 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.429 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -590.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482999 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.003 local terms energy: -155.446522 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.548140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688147 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -152.797796 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -577.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667424 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -145.083897 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -578.633474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805205 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.298 local terms energy: -150.631056 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -570.847300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434038 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.000 local terms energy: -148.238344 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -555.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567370 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.005 local terms energy: -136.191561 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.090 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576852 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.003 local terms energy: -143.867701 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.319 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866604 (E_RNA) where: Base-Base interactions energy: -445.665 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.006 local terms energy: -164.421281 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -598.270740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484064 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -165.914628 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.401 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: 448 Temperature: 1.000000 Total energy: -596.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368335 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.011 local terms energy: -165.302719 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -590.409349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763315 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.248711 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.703 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -587.104329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225683 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.001 local terms energy: -153.484653 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -586.819913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006318 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.000 local terms energy: -151.118006 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -567.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408055 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.009 local terms energy: -147.198999 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.355 (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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -560.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635275 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -153.925 Base-Backbone interact. energy: 0.427 local terms energy: -147.761344 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.551 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -559.944274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520749 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.157 local terms energy: -145.451286 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.532 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -562.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189987 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.214 local terms energy: -146.187680 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.763 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -614.946102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009979 (E_RNA) where: Base-Base interactions energy: -449.111 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.171 local terms energy: -166.240631 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -609.923140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098907 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -167.418655 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.709 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.895364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192125 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.009 local terms energy: -162.027755 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.793 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.701671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994440 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.045 local terms energy: -157.267462 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.670 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -589.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029532 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.003 local terms energy: -149.432887 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.634 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -574.249670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867130 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.006 local terms energy: -149.889701 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.787285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379361 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.159 local terms energy: -145.599327 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.348 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -572.322796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579193 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.001 local terms energy: -162.643822 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -542.677941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582803 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.011 local terms energy: -144.400245 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -543.879795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.879795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313942 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.001 local terms energy: -136.078700 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -47.027 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.867595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.867595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.279363 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.001 local terms energy: -172.591188 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -602.817505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.817505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997908 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.156 local terms energy: -161.802472 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -595.816950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002577 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.158 local terms energy: -158.859715 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151369 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.002 local terms energy: -159.331543 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.662278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922937 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.003 local terms energy: -157.922202 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -573.931916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104595 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.001 local terms energy: -146.535425 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.506 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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -574.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999779 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.002 local terms energy: -153.471601 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -577.117670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289863 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.263142 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -546.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606604 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.012 local terms energy: -139.133133 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -541.760180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.748580 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.239 local terms energy: -142.471122 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.156570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.156570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.547144 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.000 local terms energy: -171.269705 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.832719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980755 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.004 local terms energy: -160.274743 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.839 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605976 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.013 local terms energy: -163.426721 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -580.287759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477631 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -152.346421 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.162 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556025 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.000 local terms energy: -164.223053 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368778 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.001 local terms energy: -155.261274 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -575.941005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060427 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -165.479 Base-Backbone interact. energy: 1.149 local terms energy: -141.235635 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -548.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633207 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.010 local terms energy: -136.059088 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -553.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974534 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.015 local terms energy: -147.453375 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -538.720536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.720536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105671 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.001 local terms energy: -145.826912 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.189069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.189069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337966 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.005 local terms energy: -168.178167 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -601.355651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446052 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.019 local terms energy: -161.850629 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -601.138040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061933 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -171.388585 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.573028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876087 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.001 local terms energy: -155.444346 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.809 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.263258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536354 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.002 local terms energy: -157.190176 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.423 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -584.153802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366223 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.138986 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.703 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -572.966317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375829 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.290 local terms energy: -155.781814 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -553.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609563 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.005 local terms energy: -150.237921 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -555.424657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751608 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.295 local terms energy: -143.160482 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.327 (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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -544.440361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824044 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.052 local terms energy: -132.400833 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663432 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.001 local terms energy: -174.921738 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -51.189 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.924749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.539204 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -175.468 Base-Backbone interact. energy: -0.085 local terms energy: -164.784330 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938419 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.122 local terms energy: -154.126382 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.111 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -583.157497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321345 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.004 local terms energy: -146.534264 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186592 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.001 local terms energy: -139.756881 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.154894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815382 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.002 local terms energy: -151.418910 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -576.773381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075847 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.630 local terms energy: -152.955165 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -52.230 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -558.504278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.504278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868748 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.215 local terms energy: -147.174759 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.628 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: 453 Temperature: 1.300000 Total energy: -553.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100829 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.219 local terms energy: -143.287572 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -48.952 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -556.055212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460810 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.011 local terms energy: -149.206776 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -45.175 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -610.152408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.152408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563699 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.000 local terms energy: -169.088446 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.906079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581728 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.004 local terms energy: -163.981135 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -589.657988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029479 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -154.498016 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -575.875892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732193 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.726 local terms energy: -157.069758 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.211 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -572.839860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103525 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.004 local terms energy: -147.678741 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -587.338895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511819 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.041 local terms energy: -150.484312 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290978 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.001 local terms energy: -152.984682 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -567.458731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744229 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.007 local terms energy: -152.182133 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.119 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -546.158645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559146 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.005 local terms energy: -142.761080 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -544.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728425 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.004 local terms energy: -137.625633 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.448 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.577343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719260 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.001 local terms energy: -158.764117 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.266083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615238 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.002 local terms energy: -166.980259 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.858 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.348230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375760 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.000 local terms energy: -155.886760 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.028 (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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -588.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170508 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.017 local terms energy: -153.123986 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -576.866238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.097675 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.042 local terms energy: -156.708913 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -589.309895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377863 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.043 local terms energy: -153.592692 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.404 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -562.576951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692293 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.002 local terms energy: -143.749370 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -564.760493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130383 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.005 local terms energy: -148.876800 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.356841 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.174 local terms energy: -148.603191 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -535.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198649 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -161.492 Base-Backbone interact. energy: 0.919 local terms energy: -131.254570 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.934 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.096147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155977 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -168.317661 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.252 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -607.398362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.398362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608959 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.239 local terms energy: -164.108168 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -50.953 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.185842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263270 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -171.446 Base-Backbone interact. energy: 1.538 local terms energy: -161.635682 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.845 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -594.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102570 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.289 local terms energy: -158.989805 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.472 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: 456 Temperature: 1.100000 Total energy: -585.678271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810188 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.000 local terms energy: -153.521605 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -572.308418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570446 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.001 local terms energy: -139.460548 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.946254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261474 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -147.955240 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -560.896659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914496 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -146.042366 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -546.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660252 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.004 local terms energy: -134.611734 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -565.948682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344955 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.143 local terms energy: -153.912277 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.552194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709703 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -162.439470 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -611.664689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768110 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -171.016742 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.348 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -601.615046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786365 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.513659 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.745 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.894498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069548 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.002 local terms energy: -158.221300 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.916658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991263 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.165 local terms energy: -163.001668 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -577.750261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023488 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.002 local terms energy: -144.206508 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -566.577417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102141 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.004 local terms energy: -146.906486 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -552.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175009 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -136.140757 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -535.995847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.995847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.289069 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.005 local terms energy: -125.513969 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -48.104 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -549.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748674 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.012 local terms energy: -148.317121 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.395777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.616018 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -170.751596 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.569 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -605.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823441 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.006 local terms energy: -169.572640 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -598.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472651 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.213 local terms energy: -154.787130 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.683545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883189 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.311051 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.764 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -572.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907609 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.213 local terms energy: -151.195796 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -578.315929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339068 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.014 local terms energy: -159.448933 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.435 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -572.819218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515906 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.003 local terms energy: -159.749612 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -562.005153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.005153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446440 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.003 local terms energy: -151.509412 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -537.032563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216231 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.303 local terms energy: -133.860727 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -46.787 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -535.170534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.170534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487878 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.003 local terms energy: -137.706166 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.780 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.535095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.535095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.783433 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -171.763790 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.528 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -601.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196439 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.123 local terms energy: -163.404328 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -597.254211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399764 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.000 local terms energy: -162.381754 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.976 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164130 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.587 local terms energy: -151.363197 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.134 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -579.364158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641673 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.003 local terms energy: -145.941746 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -575.464341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779922 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.007 local terms energy: -154.158511 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256740 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.014 local terms energy: -148.697019 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -548.181357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571615 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -155.398 Base-Backbone interact. energy: 0.259 local terms energy: -148.424047 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -48.104 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.439750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753920 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.002 local terms energy: -141.544202 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -540.338874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521936 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.001 local terms energy: -139.368710 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.093 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.195418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442864 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.033 local terms energy: -158.948987 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.010 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: 460 Temperature: 0.950000 Total energy: -602.331680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.427373 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -165.215257 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -52.358 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: 460 Temperature: 1.000000 Total energy: -591.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586558 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.007 local terms energy: -151.700562 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -585.464387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658709 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.157 local terms energy: -155.129800 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -586.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073042 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.028 local terms energy: -151.249786 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.014 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -580.277424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494775 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.040 local terms energy: -156.796719 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -553.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925151 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.001 local terms energy: -143.328076 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733485 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -162.402 Base-Backbone interact. energy: 0.284 local terms energy: -147.684594 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -555.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081776 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.001 local terms energy: -151.986373 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -545.343901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942114 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.002 local terms energy: -137.580769 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.625201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863461 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -171.945 Base-Backbone interact. energy: 0.019 local terms energy: -160.355360 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140687 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.004 local terms energy: -164.885943 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -52.441 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: 461 Temperature: 1.000000 Total energy: -597.962206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062320 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.002 local terms energy: -153.476504 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -589.453571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641564 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.004 local terms energy: -161.513294 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.310403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552598 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.002 local terms energy: -154.915730 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -560.809501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459145 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.027 local terms energy: -139.872475 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -571.677164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148027 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -147.800243 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -564.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075034 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -146.514238 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -559.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636581 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.290 local terms energy: -138.986942 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -48.307 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -546.113993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457744 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -130.942880 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -47.657 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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.045243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.045243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303661 (E_RNA) where: Base-Base interactions energy: -451.844 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.459360 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.285141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449089 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.650617 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -600.901381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055125 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.001 local terms energy: -162.277147 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538109 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.239 local terms energy: -150.568372 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -573.617855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256284 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.005 local terms energy: -152.510365 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -47.984 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -575.415494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939872 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.001 local terms energy: -148.602619 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.141 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -564.228385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852804 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.000 local terms energy: -153.772867 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -570.597704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877596 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -157.511 Base-Backbone interact. energy: 1.205 local terms energy: -157.200820 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -540.847204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314432 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.001 local terms energy: -136.741940 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -48.260 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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -538.099478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375603 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.321 local terms energy: -136.374784 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.770 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -613.709039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.709039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.880322 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.001 local terms energy: -167.127832 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.081 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -606.015324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.015324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186181 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.217 local terms energy: -169.801000 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.311 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.360737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651321 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.138388 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -590.482095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814564 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.890687 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164497 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.161 local terms energy: -146.286717 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -50.308 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: 463 Temperature: 1.150000 Total energy: -577.318894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643540 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.043 local terms energy: -157.625209 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -570.250813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648596 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.003 local terms energy: -156.086825 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -48.501 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: 463 Temperature: 1.250000 Total energy: -564.473662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267291 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.007 local terms energy: -147.122272 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -546.149632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.686622 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.004 local terms energy: -137.385816 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -51.157 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -531.620812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780174 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.042 local terms energy: -132.024673 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -46.818 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.451331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.451331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584587 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.042 local terms energy: -171.536841 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.185 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.647278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839666 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -165.462754 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -593.742769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051624 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.141862 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -598.125146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446095 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -151.910229 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -589.256852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386834 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.011 local terms energy: -158.283581 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -562.224113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510546 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.002 local terms energy: -139.097185 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -560.633380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791145 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.002 local terms energy: -142.875269 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -557.694166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995691 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.004 local terms energy: -132.605522 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -46.830 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: 464 Temperature: 1.300000 Total energy: -544.317237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518295 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.013 local terms energy: -136.632818 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -546.941894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651322 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.291 local terms energy: -137.013586 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.500107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706582 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.000 local terms energy: -162.667085 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.844 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -600.230291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.353696 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.003 local terms energy: -165.375879 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -594.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369025 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.608 local terms energy: -158.912838 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.255 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: 465 Temperature: 1.050000 Total energy: -592.668414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803616 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.000 local terms energy: -162.183577 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.108 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.986610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219016 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.000 local terms energy: -162.634948 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -572.381801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720298 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.044 local terms energy: -147.552849 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -561.619643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920665 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.001 local terms energy: -130.694529 where: bonds (distance) C4'-P energy: -6.149 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.071 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -553.952475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137485 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.008 local terms energy: -134.792318 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.018 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -552.977014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128179 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.001 local terms energy: -144.549199 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.555 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -540.370877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850714 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.002 local terms energy: -140.702463 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.165 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533231 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.001 local terms energy: -168.843484 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887779 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.277 local terms energy: -159.369311 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.968 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.607955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694071 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -166.697 Base-Backbone interact. energy: 0.126 local terms energy: -154.603818 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -595.538118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789606 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.010 local terms energy: -164.956544 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -52.289 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: 466 Temperature: 1.100000 Total energy: -583.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373444 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.000 local terms energy: -160.075972 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -582.456796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771422 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.003 local terms energy: -149.630644 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -554.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856925 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -133.772302 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.962 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -555.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091150 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.047 local terms energy: -151.667782 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.165 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -551.628849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073872 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.577 local terms energy: -143.658048 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -543.683461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870532 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.221 local terms energy: -133.130769 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.170 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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -607.154283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166436 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -167.481502 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -607.670747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908245 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.212 local terms energy: -170.218911 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -595.801999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877981 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.005 local terms energy: -153.368702 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042412 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.043 local terms energy: -154.368364 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.554786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984671 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.428 local terms energy: -164.107344 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341894 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.010 local terms energy: -144.896041 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.513629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754223 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.041 local terms energy: -153.651324 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -551.685571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828857 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -139.700220 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -558.074713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481118 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -140.487898 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.373 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -542.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218859 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.002 local terms energy: -137.899882 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.362 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -612.004112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.004112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.289804 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.005 local terms energy: -166.437703 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.767 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: 468 Temperature: 0.950000 Total energy: -611.661749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.661749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937548 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.000 local terms energy: -168.241664 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -588.343495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766739 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.488 local terms energy: -158.723347 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645083 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.041 local terms energy: -147.927989 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -584.100902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392628 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.000 local terms energy: -157.048520 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -583.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928366 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.010 local terms energy: -154.540041 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -564.031616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245610 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -139.781149 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.299 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -559.133776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432118 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.005 local terms energy: -146.197973 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -551.227496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678206 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.004 local terms energy: -136.266631 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.239 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -547.659816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944919 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.001 local terms energy: -126.624604 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -618.961420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.961420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217437 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -174.313975 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -610.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086345 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.015 local terms energy: -166.321388 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -601.752033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902921 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.001 local terms energy: -162.156660 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -599.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010436 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -159.577303 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.654 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.352191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709988 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.090 local terms energy: -160.885474 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -571.621727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996080 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.160 local terms energy: -151.522209 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -573.871744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238663 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.006 local terms energy: -150.092571 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.738 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -555.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524176 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.006 local terms energy: -151.915889 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -551.023675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514112 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.000 local terms energy: -139.109597 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -46.859 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -553.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589133 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.003 local terms energy: -141.574783 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.655098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.884053 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.238 local terms energy: -167.729487 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.469172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718453 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.002 local terms energy: -163.232643 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -607.172265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234507 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.123 local terms energy: -166.178830 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.596 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: 470 Temperature: 1.050000 Total energy: -586.327451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681911 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.002 local terms energy: -152.340152 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.214 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: 470 Temperature: 1.100000 Total energy: -587.214636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611132 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.006 local terms energy: -162.496586 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -571.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978487 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.279 local terms energy: -157.832076 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -564.952415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428720 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.124 local terms energy: -150.507105 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.443 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: 470 Temperature: 1.250000 Total energy: -558.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720191 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.367 local terms energy: -148.360737 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -552.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128312 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.001 local terms energy: -145.569284 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.479 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: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -558.327882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579782 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.002 local terms energy: -147.101576 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -616.533424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.533424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577661 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.000 local terms energy: -169.014947 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -605.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286603 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.001 local terms energy: -163.171533 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.329 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -603.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927044 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.042 local terms energy: -156.738437 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -581.472912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738265 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.477 local terms energy: -157.198106 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489631 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.005 local terms energy: -154.923135 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.273 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -569.960424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175981 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.578 local terms energy: -149.552433 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -551.196552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157477 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.003 local terms energy: -137.626746 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -562.438038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809976 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.002 local terms energy: -136.483289 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -45.779 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -539.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970839 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.002 local terms energy: -139.354110 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.316 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -549.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400750 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.001 local terms energy: -147.572080 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.806931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904823 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.000 local terms energy: -168.289731 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.271 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -605.923430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018279 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.002 local terms energy: -164.467367 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.821738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894539 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.001 local terms energy: -158.705909 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162770 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.009 local terms energy: -164.001980 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -582.465780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791513 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.005 local terms energy: -155.028243 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273529 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.002 local terms energy: -141.245455 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -562.319186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448931 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.428 local terms energy: -147.130556 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -544.563834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874072 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.003 local terms energy: -133.313155 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -46.927 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -549.034312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083147 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.002 local terms energy: -131.694906 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -542.331985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627848 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.004 local terms energy: -133.090167 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -614.229072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.229072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.453018 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.166 local terms energy: -174.599072 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -49.279 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -604.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850724 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.122 local terms energy: -161.221713 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -599.526650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842273 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.239 local terms energy: -160.929172 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955538 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.042 local terms energy: -158.446386 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -588.889391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372784 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.122 local terms energy: -163.754861 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -586.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296441 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.714043 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -562.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116988 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.003 local terms energy: -145.110107 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -547.286287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368212 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.012 local terms energy: -139.774865 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -45.304 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -543.032818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609786 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.002 local terms energy: -136.414994 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -49.393 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: 473 Temperature: 1.350000 Total energy: -553.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659067 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.003 local terms energy: -140.102415 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -611.941909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.941909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.063981 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.122 local terms energy: -160.169101 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.931 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -594.536903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974978 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.155585 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.500 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971892 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.122 local terms energy: -162.138257 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -51.264 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -590.557954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868495 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.002 local terms energy: -156.126084 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.448 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.263983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629170 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.005 local terms energy: -154.917266 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.367434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606643 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.201 local terms energy: -148.764348 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -556.444710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.444710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769613 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.122 local terms energy: -143.880810 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -572.072976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681204 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.135 local terms energy: -155.463783 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -542.986309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149958 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.282 local terms energy: -141.835663 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -552.670092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144833 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.002 local terms energy: -138.837469 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.209337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.209337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300612 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.001 local terms energy: -168.854830 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.820 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -602.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.346799 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -180.787 Base-Backbone interact. energy: -0.001 local terms energy: -153.426656 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.298251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.298251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673047 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -166.453898 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -584.975852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073089 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -153.755266 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -579.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111810 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.042 local terms energy: -151.187789 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.725274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093082 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.053 local terms energy: -150.424731 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -564.215355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582744 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.002 local terms energy: -148.413942 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -46.859 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254165 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.005 local terms energy: -153.634630 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -537.333246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442629 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.280 local terms energy: -138.405552 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -44.539 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -554.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133688 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.001 local terms energy: -140.669096 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.965 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119721 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.053 local terms energy: -162.574843 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -602.908830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169335 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.122 local terms energy: -161.054312 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.595515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844142 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.001 local terms energy: -158.648277 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.876 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: 476 Temperature: 1.050000 Total energy: -595.120189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420618 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.000 local terms energy: -162.717309 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -571.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042507 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.000 local terms energy: -145.228562 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -567.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381406 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.608 local terms energy: -144.966746 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -565.163195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902434 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.006 local terms energy: -143.369043 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.197 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -555.341630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584433 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -131.861536 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.960 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.963088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046311 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.014 local terms energy: -138.108239 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -536.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707532 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.009 local terms energy: -141.754454 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.739247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012136 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.004 local terms energy: -167.615133 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -590.537417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854587 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.296 local terms energy: -163.208755 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -598.860464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.991980 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.297 local terms energy: -158.027603 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -591.387535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.387535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450649 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.003 local terms energy: -155.960902 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.393 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: 477 Temperature: 1.100000 Total energy: -580.532916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724147 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.001 local terms energy: -155.318789 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.064717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206708 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.001 local terms energy: -148.808051 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -46.911 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -566.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989506 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.001 local terms energy: -153.227074 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -561.175691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511950 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.366 local terms energy: -148.482518 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -561.141973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653559 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -145.354605 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -555.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709862 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.575 local terms energy: -148.617978 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -604.132735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350381 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.005 local terms energy: -171.311973 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -597.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097650 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.006 local terms energy: -155.563697 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.729 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -604.355738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667508 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.001 local terms energy: -162.395174 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -52.119 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -591.722392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855250 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -161.240010 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -582.992366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216691 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.282 local terms energy: -157.743124 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.801 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: 478 Temperature: 1.150000 Total energy: -576.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872252 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.007 local terms energy: -144.346410 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -575.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197346 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.954419 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -555.131286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451132 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.003 local terms energy: -135.186226 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -556.340657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362920 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -159.395 Base-Backbone interact. energy: 2.553 local terms energy: -139.366883 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.116 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -550.819939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346869 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.004 local terms energy: -142.421501 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -608.688374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762880 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.001 local terms energy: -161.193393 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.478303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798647 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.001 local terms energy: -164.295768 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.403 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -599.624587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738869 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.001 local terms energy: -165.793683 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.481 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -580.254639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284778 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.005 local terms energy: -153.215365 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.087984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515269 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.110255 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.720 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -570.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009803 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.000 local terms energy: -154.191332 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -47.375 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -561.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876445 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.006 local terms energy: -149.307802 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.146 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -545.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836723 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.622 local terms energy: -137.317041 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -44.247 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -553.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937480 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -134.403883 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -540.081304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626896 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.001 local terms energy: -138.343053 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -48.057 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.339998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.339998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.413411 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.000 local terms energy: -165.817281 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.604 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -596.223851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304293 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.241 local terms energy: -157.190233 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.767 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: 480 Temperature: 1.000000 Total energy: -590.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287779 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.042 local terms energy: -157.623640 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.911 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -584.608816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813400 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.002 local terms energy: -161.254000 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.564 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -585.136253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340244 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.123 local terms energy: -152.556094 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -51.290 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: 480 Temperature: 1.150000 Total energy: -565.595419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780359 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.003 local terms energy: -149.333818 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -562.073700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443412 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.003 local terms energy: -142.548735 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -558.820878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063670 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -153.442 Base-Backbone interact. energy: 0.286 local terms energy: -151.331804 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.019 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -549.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913741 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.196 local terms energy: -142.834387 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -46.818 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -541.475925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850789 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.007 local terms energy: -126.806682 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -613.692282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698417 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.004 local terms energy: -165.979757 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -594.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339051 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.124 local terms energy: -151.021495 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -599.719567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.018314 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.002 local terms energy: -156.269251 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.448 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: 481 Temperature: 1.050000 Total energy: -589.536059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689797 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.157 local terms energy: -151.654086 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.592 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -591.766887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966500 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.006 local terms energy: -152.760514 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.644153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880996 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.240 local terms energy: -152.519250 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -568.731521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908940 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.159 local terms energy: -146.652609 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -554.525866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.988844 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.014 local terms energy: -145.563837 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -546.065554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734504 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.003 local terms energy: -146.379949 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -548.446617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.637949 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.004 local terms energy: -142.621985 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -613.460037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.460037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707083 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.006 local terms energy: -170.894682 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -591.002240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083539 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.043 local terms energy: -159.623510 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -594.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951951 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.312 local terms energy: -160.837245 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.738 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -591.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156111 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.001 local terms energy: -155.998170 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -588.041881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213267 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.043 local terms energy: -158.644321 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.901 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -572.384233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605109 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.370 local terms energy: -146.955059 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -571.584834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935235 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.000 local terms energy: -148.957147 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.043 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -550.539154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905831 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.001 local terms energy: -148.295009 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -555.813081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254721 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.041 local terms energy: -149.708551 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -546.018240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401824 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -148.154 Base-Backbone interact. energy: 0.064 local terms energy: -147.281575 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904807 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.003 local terms energy: -161.159090 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.043 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: 483 Temperature: 0.950000 Total energy: -604.464188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748713 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.005 local terms energy: -166.765552 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.222 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -597.199887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607326 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.242 local terms energy: -165.834081 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.194637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521934 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.008 local terms energy: -147.600748 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -579.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772577 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.003 local terms energy: -160.540387 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248082 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -146.083855 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -50.152 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -561.350038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742849 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.002 local terms energy: -143.307214 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -571.066744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802967 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.122 local terms energy: -156.729737 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.323 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.242207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883930 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.386 local terms energy: -142.425359 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.389 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -555.811536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175182 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.414913 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.331916 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.004 local terms energy: -165.366269 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.635637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733954 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.001 local terms energy: -157.211599 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.703 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -598.563258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597897 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.003 local terms energy: -152.426226 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.347 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -592.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534426 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -159.222378 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867716 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -169.018 Base-Backbone interact. energy: 2.587 local terms energy: -141.146727 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -580.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796373 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.018 local terms energy: -153.934161 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.818 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.106097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.106097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359396 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.006 local terms energy: -153.576857 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.745 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: 484 Temperature: 1.250000 Total energy: -538.872905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.539394 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.019 local terms energy: -140.187931 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -562.826334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140327 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.002 local terms energy: -143.034602 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -539.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253292 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.014 local terms energy: -136.182329 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.389 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -609.552623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697741 (E_RNA) where: Base-Base interactions energy: -449.220 where: short stacking energy: -176.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.476592 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -608.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142927 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.000 local terms energy: -165.555157 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.595167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660190 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.003 local terms energy: -171.172937 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -49.434 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -583.014773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341817 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.003 local terms energy: -158.732916 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -573.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935018 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.007 local terms energy: -144.535979 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.077226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348100 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.019 local terms energy: -149.849733 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -579.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275726 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.000 local terms energy: -157.069108 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.774 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: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -555.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091762 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.004 local terms energy: -146.885401 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.280 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -535.826147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.207272 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.001 local terms energy: -138.734956 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -48.285 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -562.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257748 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -144.956382 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.275600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540904 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.001 local terms energy: -168.012690 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037677 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.471800 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.030 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.844338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992823 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.003 local terms energy: -166.322088 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.996 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: 486 Temperature: 1.050000 Total energy: -586.397527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.893692 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.293409 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -589.208362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560254 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.000 local terms energy: -158.064564 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -566.991463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160220 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.002 local terms energy: -155.883384 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -558.995070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493552 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -160.046 Base-Backbone interact. energy: 0.027 local terms energy: -144.724986 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -581.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624877 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.291 local terms energy: -155.096495 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -50.241 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -541.806516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355169 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.004 local terms energy: -136.641481 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -537.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075917 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -151.591 Base-Backbone interact. energy: 0.436 local terms energy: -131.862098 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -602.552485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.552485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716720 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.003 local terms energy: -163.314200 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -608.379162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.628953 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -170.859 Base-Backbone interact. energy: 1.881 local terms energy: -171.820239 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -594.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685577 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.002 local terms energy: -157.148653 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.603 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.591444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876419 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.126 local terms energy: -161.656230 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753113 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.000 local terms energy: -157.539177 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -579.041700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537976 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.001 local terms energy: -152.287788 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.744381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983939 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.011 local terms energy: -137.858021 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -582.156468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559729 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.296 local terms energy: -155.528011 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -549.335112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671259 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.006 local terms energy: -131.571650 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -47.195 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: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -533.637489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968654 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.003 local terms energy: -134.822898 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.840760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190452 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -175.078 Base-Backbone interact. energy: -0.003 local terms energy: -162.625792 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -607.968120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044213 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.157 local terms energy: -166.491215 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -608.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478112 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.791784 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -593.705217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824044 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.634 local terms energy: -155.713754 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.147 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -584.948277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344867 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.002 local terms energy: -152.517313 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.170 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -575.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458074 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.562 local terms energy: -154.631624 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -569.322299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405986 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.078 local terms energy: -152.610277 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -558.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143216 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.577 local terms energy: -144.734792 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -542.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.043356 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.001 local terms energy: -129.711532 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -542.142776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.259745 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.004 local terms energy: -128.778098 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -598.868581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988076 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.004 local terms energy: -165.981926 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -612.603232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.800624 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.000 local terms energy: -167.720546 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -598.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580139 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.029901 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.605 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -599.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274312 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.002 local terms energy: -162.719281 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -52.198 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -585.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154525 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.001 local terms energy: -150.224715 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.799 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -575.534277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858635 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.006 local terms energy: -151.808213 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.519736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010077 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.042 local terms energy: -145.409085 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -563.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741212 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -164.686 Base-Backbone interact. energy: 0.698 local terms energy: -143.168213 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -47.679 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -562.154378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574773 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.011 local terms energy: -145.640827 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -525.512386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012836 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.123 local terms energy: -131.502031 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -45.820 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.848083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189382 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.198 local terms energy: -162.338057 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -52.056 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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -598.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380758 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.239 local terms energy: -160.867713 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -599.382996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709229 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.005 local terms energy: -164.661317 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -52.046 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -589.492972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172961 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -162.903572 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.575391 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -159.027830 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -580.696255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910262 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.002 local terms energy: -148.318587 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -559.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244379 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.010 local terms energy: -132.407401 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -563.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960703 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.002 local terms energy: -141.179544 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.613 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -546.857154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268097 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.009 local terms energy: -145.663388 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -548.508163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809986 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.174 local terms energy: -150.261101 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.509 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.603438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.603438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973865 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.000 local terms energy: -165.256051 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.768 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -601.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267247 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.013 local terms energy: -160.555283 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -596.269997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524899 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.280 local terms energy: -158.923215 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -593.125622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586085 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.241 local terms energy: -155.394451 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.695256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888660 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -151.396357 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.508 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -578.856403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205113 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.239 local terms energy: -152.385441 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -49.221 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -562.712079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188458 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.001 local terms energy: -144.346052 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -563.891237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172483 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.046 local terms energy: -153.761622 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -546.639004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396006 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.165 local terms energy: -139.441887 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.845 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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -551.334739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022508 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -159.122 Base-Backbone interact. energy: 0.211 local terms energy: -149.753553 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -607.237590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324933 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.003 local terms energy: -158.690526 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -598.884091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035747 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.045 local terms energy: -158.231816 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -594.655336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069619 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.005 local terms energy: -167.312747 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -50.686 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -593.495574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652873 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.002 local terms energy: -157.683784 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.177 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -576.775577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.775577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135267 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.011021 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.765 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -580.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092851 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.004 local terms energy: -163.184333 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.287 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -568.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321898 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.013 local terms energy: -153.693579 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -45.967 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -571.121809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541710 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.002 local terms energy: -149.008268 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.450 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: 492 Temperature: 1.300000 Total energy: -553.377187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920678 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.002 local terms energy: -133.366492 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -548.123116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462791 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.003 local terms energy: -143.751733 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.545 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -602.480417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524531 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.558671 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -597.991221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332625 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.054 local terms energy: -161.843041 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -599.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202821 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.012 local terms energy: -167.683018 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -591.123781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543397 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.001 local terms energy: -162.368614 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -584.721494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434845 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.639865 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -51.712 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -579.614730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907267 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -148.059633 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.316 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -573.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088799 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.006 local terms energy: -149.355064 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.492 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.712207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061394 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.001 local terms energy: -145.806252 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -550.027399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831934 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.014 local terms energy: -140.457332 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -556.757066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.973252 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.002 local terms energy: -141.509600 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.374 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -604.431520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.431520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484142 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.001 local terms energy: -162.497565 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.307 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -595.460415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460828 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.001 local terms energy: -153.547556 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -592.488418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564679 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -166.482 Base-Backbone interact. energy: 1.374 local terms energy: -157.158466 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.543646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787502 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.001 local terms energy: -157.321096 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -574.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237970 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -150.435876 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -572.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305160 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -154.537315 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -557.771667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719276 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.002 local terms energy: -142.234660 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -568.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411816 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.011 local terms energy: -148.024196 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -563.883149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266583 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.002 local terms energy: -137.356220 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -561.331648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844413 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.013 local terms energy: -150.648892 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.197 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -599.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407395 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.003 local terms energy: -151.159926 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.715 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -603.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528360 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.002 local terms energy: -161.331034 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.132 (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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -596.274294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440779 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.002 local terms energy: -167.235647 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -593.040369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.040369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496414 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.002 local terms energy: -156.260412 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -575.687387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946330 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.042 local terms energy: -150.592841 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -581.836827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315072 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.001 local terms energy: -167.132553 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -558.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411485 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.239 local terms energy: -139.459584 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -566.630625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964908 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.415 local terms energy: -148.888080 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -548.516226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651045 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.217 local terms energy: -140.943692 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -562.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969751 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -136.844197 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.290 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -608.191984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289517 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.014 local terms energy: -170.822558 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.843 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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.255193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460677 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.001 local terms energy: -169.707605 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -595.052662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174272 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.057 local terms energy: -156.240921 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.671 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: 496 Temperature: 1.050000 Total energy: -581.240804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372767 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.011 local terms energy: -160.361158 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -580.359027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545464 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.002 local terms energy: -159.318599 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.024 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: 496 Temperature: 1.150000 Total energy: -584.474518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970655 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.212740 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -571.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232139 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -145.357985 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -558.441805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958465 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.486 local terms energy: -142.144696 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -545.961870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087216 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.149 local terms energy: -144.839431 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -48.213 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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -549.599675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346971 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -158.892 Base-Backbone interact. energy: 3.943 local terms energy: -149.694072 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -49.164 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -615.438096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.438096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.722965 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.001 local terms energy: -171.061639 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165351 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -164.233993 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -603.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688101 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.123 local terms energy: -164.035188 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -579.601804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690018 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -149.058005 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -588.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133402 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.003 local terms energy: -150.423009 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -51.090 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -583.037018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282656 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.003 local terms energy: -159.492739 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -570.977703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.234009 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.003 local terms energy: -147.592022 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.670 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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -549.546361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900550 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -136.596981 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -557.839203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045496 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.004 local terms energy: -144.365823 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.285 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -550.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527206 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.003 local terms energy: -146.449548 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -610.943371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.943371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288158 (E_RNA) where: Base-Base interactions energy: -445.698 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.008 local terms energy: -165.582814 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -53.082 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -602.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803487 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.082 local terms energy: -162.831418 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -48.902 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -594.923341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072058 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.222360 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.895 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -585.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923097 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -153.329848 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -586.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201489 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.004 local terms energy: -159.912618 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -51.278 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -583.654728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230858 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.003 local terms energy: -160.173883 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -583.011743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439486 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.300 local terms energy: -149.510223 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -558.462183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448744 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.050 local terms energy: -143.546751 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -561.859045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.998394 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.042 local terms energy: -146.853515 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -550.395566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616216 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.000 local terms energy: -135.361036 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -44.381 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: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -606.891084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029319 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.012 local terms energy: -168.739320 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.289 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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -610.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451158 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.874746 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -596.762968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908752 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.001 local terms energy: -151.318146 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -50.936 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -590.547225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670857 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.000 local terms energy: -162.657580 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.177 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -581.209565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282827 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -160.939 Base-Backbone interact. energy: 0.578 local terms energy: -148.382643 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -568.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954547 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.289 local terms energy: -149.544513 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -566.419846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.419846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942597 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.006 local terms energy: -150.288640 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -557.684724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286718 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.003 local terms energy: -138.989626 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.008 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -541.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523346 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.012 local terms energy: -132.334939 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.351 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -552.371263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643514 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.003 local terms energy: -139.423238 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.334 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -604.387891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457290 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.002 local terms energy: -155.836635 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -603.665403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814286 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.001 local terms energy: -163.702528 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -594.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883351 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.003 local terms energy: -156.773825 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -592.567577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760330 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.000 local terms energy: -153.562786 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -579.986385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.329778 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.196322 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.362729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646230 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -162.148 Base-Backbone interact. energy: 0.181 local terms energy: -155.988845 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.112 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -550.017813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312470 (E_RNA) where: Base-Base interactions energy: -412.736 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.005 local terms energy: -137.571707 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.779 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -555.755397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413444 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.001 local terms energy: -142.232928 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -557.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186422 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -169.295 Base-Backbone interact. energy: 1.428 local terms energy: -145.449349 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -538.589780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957211 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.285920 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -605.802972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874166 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.946529 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.511 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: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -597.021304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335110 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.000 local terms energy: -164.029795 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -605.237914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456253 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.005 local terms energy: -165.209657 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -586.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710334 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -154.364770 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -585.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031876 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.000 local terms energy: -153.690188 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -564.337079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.337079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794919 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.490564 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -580.544700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665725 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.002 local terms energy: -146.871721 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -578.126284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850623 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.554357 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.593 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -546.727242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953024 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.008 local terms energy: -123.951638 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -47.212 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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -532.776204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200833 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.148 local terms energy: -136.926432 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -47.030 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13833314 moves confirmed later: 14029349 all moves confirmed: 27862663 percent of confirmed moves: 3.482833 current total energy: -573.193817 recalc. total energy: -573.193817 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14770915 moves confirmed later: 14985057 all moves confirmed: 29755972 percent of confirmed moves: 3.719496 current total energy: -569.930646 recalc. total energy: -569.930646 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15657553 moves confirmed later: 15874748 all moves confirmed: 31532301 percent of confirmed moves: 3.941538 current total energy: -547.800081 recalc. total energy: -547.800081 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13767058 moves confirmed later: 13965044 all moves confirmed: 27732102 percent of confirmed moves: 3.466513 current total energy: -529.363982 recalc. total energy: -529.363982 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13917288 moves confirmed later: 14116535 all moves confirmed: 28033823 percent of confirmed moves: 3.504228 current total energy: -548.044187 recalc. total energy: -548.044187 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13998259 moves confirmed later: 14192395 all moves confirmed: 28190654 percent of confirmed moves: 3.523832 current total energy: -522.002352 recalc. total energy: -522.002352 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14292263 moves confirmed later: 14506579 all moves confirmed: 28798842 percent of confirmed moves: 3.599855 current total energy: -530.183342 recalc. total energy: -530.183342 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13792705 moves confirmed later: 13996204 all moves confirmed: 27788909 percent of confirmed moves: 3.473614 current total energy: -514.719939 recalc. total energy: -514.719939 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15154599 moves confirmed later: 15372715 all moves confirmed: 30527314 percent of confirmed moves: 3.815914 current total energy: -503.656230 recalc. total energy: -503.656230 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14964456 moves confirmed later: 15188837 all moves confirmed: 30153293 percent of confirmed moves: 3.769162 current total energy: -452.326822 recalc. total energy: -452.326822 out arg RESULTS//1/H90-c1258c37_01 Time of doing 8000000 iterations: 10535.740 seconds